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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
NASA NTRS2007

Testing of Flexible Ballutes in Hypersonic Wind Tunnels for Planetary Aerocapture

Studies were conducted for the In-Space Propulsion (ISP) Ultralightweight Ballute Technology Development Program to increase the technical readiness level of inflatable decelerator systems for planetary aerocapture. The present experimental study was conducted to develop the capability for testing lightweight, flexible materials in hypersonic facilities. The primary objectives were to evaluate advanced polymer film materials in a high-temperature, high-speed flow environment and provide experimental data for comparisons with fluid-structure interaction modeling tools. Experimental testing was conducted in the Langley Aerothermodynamics Laboratory 20-Inch Hypersonic CF4 and 31-Inch Mach 10 Air blowdown wind tunnels. Quantitative flexure measurements were made for 60 degree half angle afterbody-attached ballutes, in which polyimide films (1-mil and 3- mil thick) were clamped between a 1/2-inch diameter disk and a base ring (4-inch and 6-inch diameters). Deflection measurements were made using a parallel light silhouette of the film surface through an existing schlieren optical system. The purpose of this paper is to discuss these results as well as free-flying testing techniques being developed for both an afterbody-attached and trailing toroidal ballute configuration to determine dynamic fluid-structural stability. Methods for measuring polymer film temperature were also explored using both temperature sensitive paints (for up to 370 C) and laser-etched thin-film gages.

Buck, Gregory M.↗
DOE OSTI2026

Investigating PVC polymer–plasticizer interactions with atomistic MD simulations and potential of mean force calculations

For this work, atomistic molecular dynamics (MD) simulations coupled with potential of mean force (PMF) calculations were employed to investigate the interactions between PVC polymer chains containing 6–20 repeating units and various plasticizers, with the goal of identifying potential replacements for the toxic plasticizer di(2-ethylhexyl)phthalate (DEHP) used in blood bags. The selected plasticizers belong to various chemical families, such as orthophthalates, citrates, adipates, and the terephthalate DEHT. Both the polymer and the plasticizers lack ionizable groups, and their interactions are primarily governed by van der Waals and electrostatic forces. A model correlating PMF profiles with interaction forces was developed and validated across polyvinyl chloride (PVC) polymers of different lengths and all investigated plasticizers. This model provides insight into how structural variations in plasticizers influence their respective PMF values. The study ranks the investigated plasticizers based on binding affinity, identifying TOTM (tris(2-ethylhexyl) trimellitate, TEHTM), BTHC (butyryl trihexyl citrate, Citroflex B-6), ATHC (acetyl trihexyl citrate, Citroflex A-6, CA-6), and DEHT (bis(2-ethylhexyl)terephthalate, DOTP/DEHTP) as promising alternatives for further investigation. This comprehensive study encompasses PVC polymers of four different lengths and 14 plasticizers, with all data averaged over 30 independent simulations. The approach provides a deeper understanding of molecular interactions, enabling the tailoring of polymer–plasticizer systems for diverse applications, including extractables and leachables, with relevance spanning materials science to biomedical engineering, and also serves as a basis for developing coarse-grained simulation protocols. Overall, this study provides valuable insights for designing safer and more efficient plasticizer substitutes and is well supported by other studies.

Shet, Sai Athmeeya G. [Sri Sathya Sai Institute of↗
DOE OSTI2024

Adaptative Survival of Aspergillus fumigatus to Echinocandins Arises from Cell Wall Remodeling Beyond β-1,3-glucan Synthesis Inhibition

Antifungal echinocandins inhibit the biosynthesis of β-1,3-glucan, a major and essential polysaccharide component of the fungal cell wall. However, the efficacy of echinocandins against the pathogen Aspergillus fumigatus is limited. Here, we use solid-state nuclear magnetic resonance (ssNMR) and other techniques to show that echinocandins induce dynamic changes in the assembly of mobile and rigid polymers within the A. fumigatus cell wall. The reduction of β-1,3- glucan induced by echinocandins is accompanied by a concurrent increase in levels of chitin, chitosan and highly polymorphic α-1,3-glucans, whose physical association with chitin maintains cell wall integrity and modulates water permeability. The rearrangement of the macromolecular network is dynamic and controls the permeability and circulation of the drug throughout the cell wall. Thus, our results indicate that echinocandin treatment triggers compensatory rearrangements in the cell wall that may help A. fumigatus to tolerate the drugs’ antifungal effects.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2017

Effects of Adiabatic Heating on the High Strain Rate Deformation of Polymer Matrix Composites

Polymer matrix composites (PMCs) are increasingly being used in aerospace structures that are expected to experience complex dynamic loading conditions throughout their lifetime. As such, a detailed understanding of the high strain rate behavior of the constituents, particularly the strain rate, temperature, and pressure dependent polymer matrix, is paramount. In this paper, preliminary efforts in modeling experimentally observed temperature rises due to plastic deformation in PMCs subjected to dynamic loading are presented. To this end, an existing isothermal viscoplastic polymer constitutive formulation is extended to model adiabatic conditions by incorporating temperature dependent elastic properties and modifying the components of the inelastic strain rate tensor to explicitly depend on temperature. It is demonstrated that the modified polymer constitutive model is capable of capturing strain rate and temperature dependent yield as well as thermal softening associated with the conversion of plastic work to heat at high rates of strain. The modified constitutive model is then embedded within a strength of materials based micromechanics framework to investigate the manifestation of matrix thermal softening, due to the conversion of plastic work to heat, on the high strain rate response of a T700Epon 862 (T700E862) unidirectional composite. Adiabatic model predictions for high strain rate composite longitudinal tensile, transverse tensile, and in-plane shear loading are presented. Results show a substantial deviation from isothermal conditions; significant thermal softening is observed for matrix dominated deformation modes (transverse tension and in-plane shear), highlighting the importance of accounting for the conversion of plastic work to heat in the polymer matrix in the high strain rate analysis of PMC structures.

polymer matrix composites↗
DOE OSTI2023

Real-time correlation of crystallization and segmental order in conjugated polymers

Modulating the segmental order in the morphology of conjugated polymers is widely recognized as a crucial factor for achieving optimal electronic properties and mechanical deformability. However, it is worth noting that the segmental order is typically associated with the crystallization process, which can result in rigid and brittle long-range ordered crystalline domains. To precisely control the morphology, a comprehensive understanding of how highly anisotropic conjugated polymers form segmentally ordered structures with ongoing crystallization is essential, yet currently elusive. To fill this knowledge gap, we developed a novel approach with a combination of stage-type fast scanning calorimetry and micro-Raman spectroscopy to capture the series of specimens with a continuum in the polymer percent crystallinity and detect the segmental order in real-time. Through the investigation of conjugated polymers with different backbones and side-chain structures, we observed a generally existing phenomenon that the degree of segmental order saturates before the maximum crystallinity is achieved. This disparity allows the conjugated polymers to achieve good charge carrier mobility while retaining good segmental dynamic mobility through the tailored treatment. Moreover, the crystallization temperature to obtain optimal segmental order can be predicted based on T g and T m of conjugated polymers. In conclusion, this in-depth characterization study provides fundamental insights into the evolution of segmental order during crystallization, which can aid in designing and controlling the optoelectronic and mechanical properties of conjugated polymers.

36 MATERIALS SCIENCE↗
NASA NTRS1985

Correlation of dynamic dielectric measurements with viscosity in polymeric resin systems

Dynamic dielectric analysis has been used to study curing polymer systems and thermoplastics. Measurements have been made over a frequency range of six decades. This wide range of frequencies increases the amount of information which can be obtained. The data are analyzed in terms of the frequency dependence of the specific conductivity sigma and the relaxation time tau, parameters which are characteristic of the cure state of the material and independent of size of the sample. Dynamic dielectric measurements have been correlated with viscosity for the polysulfone thermoplastic UDEL-P1700 and with viscosity and ultrasonic measurements on the DGEBA-type epoxy Epon 828 cured with Agent U. The experimental results suggest that when ionic processes dominate the dielectric response, the intensive property sigma is a good monitor of the resin's viscosity. The results show that the dielectric relaxation time tau can be used to monitor the state of the system and the extent and rate of the reaction.

Kranbuehl, D.↗
DOE OSTI2025

Effects of high-pressure hydrogen exposure on filler-elastomer adhesion

Elastomers are known to gain enhanced mechanical properties through compounding with nanosized filler particles such as silica or carbon black. Filler dispersion and filler-polymer interfacial strength are key contributing factors to this improvement. The interfacial strength is critical to part lifetime in pressurized gas sealing applications such as O-rings, where weak binding between the filler particle and polymer matrix can lead to internal void structures. With the aim to build a fundamental understanding of precursors to pressurized hydrogen-induced failure in elastomers, we use all-atom molecular dynamics simulations to study the impact of hydrogen oversaturation on filler-polymer interaction strength. We systematically study the interface between a commonly used elastomer, ethylene-propylene-diene monomer (EPDM) and silica by varying gas concentration, crosslink density, and surface chemistry. Our simulations predict that decompression leads to a localization of excess gas near the interface. In conclusion, we demonstrate that this localized gas can weaken interfacial adhesion and quantify the interaction using thermodynamic approaches.

EPDM↗
DOE OSTI2021

Flyby reaction trajectories: Chemical dynamics under extrinsic force

Dynamic effects are an important determinant of chemical reactivity and selectivity, but the deliberate manipulation of atomic motions during a chemical transformation is not straightforward. In this work, we demonstrate that extrinsic force exerted upon cyclobutanes by stretching pendant polymer chains influences product selectivity through force-imparted nonstatistical dynamic effects on the stepwise ring-opening reaction. The high product stereoselectivity is quantified by carbon-13 labeling and shown to depend on external force, reactant stereochemistry, and intermediate stability. Computational modeling and simulations show that, besides altering energy barriers, the mechanical force activates reactive intramolecular motions nonstatistically, setting up “flyby trajectories” that advance directly to product without isomerization excursions. A mechanistic model incorporating nonstatistical dynamic effects accounts for isomer-dependent mechanochemical stereoselectivity.

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

Molecular design and fabrication of PIM-1/polyphosphazene blend membranes with high performance for CO 2 /N 2 separation

New polymeric blend membranes for CO 2 separation were synthesized based on insights from molecular dynamics simulation. A molecular-level structure-property relationship in polymers of intrinsic microporosity (PIM) based blend membranes, was investigated in detail computationally. Calculated local density profiles and energy of interaction of the blend membranes, composed of PIM-1 and various polyphosphazenes, showed that using the polyphosphazene with a higher concentration of ether side chains can improve the compatibility with PIM-1. Furthermore, based on the findings of computational studies, blend membranes were experimentally fabricated from PIM-1 and polyphosphazenes with various polyether side chain concentrations. Polyether concentration in polyphosphazenes was correlated with the film properties and gas transport performance of the blend membranes. Blend membranes showed very high CO 2 permeability (3100-5300 barrer) and improved CO 2 /N 2 selectivity (24-28), outperforming all other PIM-based blend membranes reported to date. Moreover, the CO 2 permeability performance of the blend membranes was tested 566 hours under real post-combustion flue gas from a coal-fired power plant, including CO 2 , N 2 , H 2 O, O 2 , SO x and NO x .

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

Real-Space Local Dynamics in 1,2,3-Triazole Using Inelastic Neutron Scattering

Enhancing proton transport in polymer electrolytes is crucial for advancing next-generation solid-state batteries, yet our understanding of proton conductivity in nonaqueous environments remains limited due to a lack of atomic-scale insights. Here, in this study, we investigated the atomic-scale dynamics of 1,2,3-triazole, a small molecule capable of dynamic hydrogen bonding, as a model system for proton hopping in nonaqueous environments. Using the real-space correlation function determined by the double Fourier transformation of inelastic neutron scattering spectra, we identified that the self-motion of protons and intermolecular dynamics occur on comparable time scales. Furthermore, we observed that the activation energy associated with the intermolecular dynamics matches the energy barrier for molecular rotations determined through Density Functional Theory calculations. These findings underscore the importance of controlling molecular dynamics at the atomic scale to control proton transport. Additionally, we demonstrated that intermolecular dynamics in systems involving protons can be studied using inelastic neutron scattering even without deuteration, thereby providing a broader avenue for studying atomic-scale dynamics in soft matter systems.

Shinohara, Yuya [Oak Ridge National Laboratory (OR↗
DOE OSTI2021

Control of monodomain polymer-stabilized cuboidal nanocrystals of chiral nematics by confinement.

Liquid crystals are important components of optical technologies. Cuboidal crystals consisting of chiral liquid crystals-the so-called blue phases (BPs), are of particular interest due to their crystalline structures and fast response times, but it is critical that control be gained over their phase behavior as well as the underlying dislocations and grain boundaries that arise in such systems. Blue phases exhibit cubic crystalline symmetries with lattice parameters in the 100 nm range and a network of disclination lines that can be polymerized to widen the range of temperatures over which they occur. Here, we introduce the concept of strain-controlled polymerization of BPs under confinement, which enables formation of strain-correlated stabilized morphologies that, under some circumstances, can adopt perfect single-crystal monodomain structures and undergo reversible crystal-to-crystal transformations, even if their disclination lines are polymerized. We have used super-resolution laser confocal microscopy to reveal the periodic structure and the lattice planes of the strain and polymerization stabilized BPs in 3D real space. Our experimental observations are supported and interpreted by relying on theory and computational simulations in terms of a free energy functional for a tensorial order parameter. Simulations are used to determine the orientation of the lattice planes unambiguously. The findings presented here offer opportunities for engineering optical devices based on single-crystal, polymer-stabilized BPs whose inherent liquid nature, fast dynamics, and long-range crystalline order can be fully exploited.

confinement↗
DOE OSTI2026

Topology-Informed Design Rules for Deconstructable Thermoset Copolymer Networks

Existing models of thermoset deconstruction facilitated by incorporating cleavable comonomers rely on a mean-field reverse gel point paradigm, which predicts network dissolution once cleavable bonds reach a critical stoichiometric threshold, but does not account for where those bonds reside within the network architecture. Using reactive coarse-grained molecular dynamics simulations coupled with graph-theoretic analysis, we extend this stoichiometric picture to show that deconstructability is governed by the curing-imprinted network topology rather than stoichiometry alone. This topological organization is hierarchical: at the local scale, the elastic effectiveness of cross-link junctions determines which cross-links constitute the load-bearing scaffold; at the mesoscale, the cross-linking rate kinetically templates that scaffold into topologically modular communities─densely cross-linked clusters connected by sparse bridging strands that sustain network connectivity. Using betweenness centrality to identify nodes that disproportionately lie on intercommunity shortest paths, we demonstrate that effective deconstruction of the network into macromolecular fragments requires cleavable comonomers to intercept these high-centrality bridging strands. We further find that under uniform, disassortative comonomer incorporation, this topological requirement provides a mechanistic basis for extending the reverse gel point to incorporate network topology. We also show that modularity imposes a fundamental limit on fragment uniformity that persists even when the centrality requirement is met. Finally, we demonstrate that chain stiffness provides a nearly independent lever to suppress mechanically redundant cross-links and raise the glass transition temperature without significantly altering the deconstruction outcome. Together, these findings reframe the thermoset design space around network topology and provide actionable guidelines for engineering thermoset copolymers with predictable deconstructability and targeted thermomechanical performance.

coarse-grained molecular dynamics↗
DOE OSTI2025

Impact of processing humidity on ionomer film structure and performance in hydroxide exchange membrane electrolyzers

Hydroxide exchange membrane electrolyzers (HEMELs) enable hydrogen production using low-cost, earth-abundant materials. Improving electrode fabrication is integral to enhancing device performance, and ionomer-responsible for transporting hydroxide and mechanically supporting the catalyst-is a major component. Here, we use experiments and computation to study the effects of relative humidity (RH) during the drying process of poly(aryl piperidinium) ionomer films on HEMEL electrodes. Broadly, the drying environments determine the physical structure and electrochemical traits of the ionomer network. High RH drying yields a highly porous network with excessive water uptake, structural defects, washout, and 64% reduction in hydroxide conductivity. Extremely low RH drying produces an overly compact pore network that hinders hydroxide mobility. In contrast, moderately low RH drying (9% RH) creates an ionomer film with well-balanced traits: excellent mechanical stability and connectivity needed for catalyst retention and hydroxide transport, which improves HEMEL performance by 40% at 1.8 V compared to suboptimal RHs. This research advances HEMEL manufacturing by providing a simple, scalable, and low-cost approach to optimize electrode ionomer films.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Equation-of-state measured via x-ray phase contrast imaging for Epon 828/DEA epoxy

Epoxies are a broad class of polymer materials often used as adhesive, structural or binding materials. Epon 828 is an epoxy resin that can be polymerized with a variety of curing agents with the choice of curing agent potentially having an effect on the resulting epoxy polymer’s material properties. In this study, the dynamic behavior of Epon 828 epoxy resin cured with diethanolamine (DEA) is investigated through a series of tamped Richtmyer-Meshkov instability (RMI) experiments measured with x-ray phase-contrast imaging. The measured shock and particle velocities are combined with data in the literature to calibrate Mie-Grüneisen equations-of-state (EOS) for portions and combinations of the collective dataset. The calibrated Mie-Grüneisen EOS are validated against particle velocity profiles extracted from published literature using the Eulerian hydrocode CTH. Here, the Mie-Grüneisen EOS fit to only the tamped RMI experimental data presented here most closely follows the particle velocity profile in the published literature.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Heterogeneous flexibility can contribute to chromatin segregation in the cell nucleus

The highly and slightly condensed forms of chromatin, heterochromatin and euchromatin, respectively, segregate in the cell nucleus. Heterochromatin is more abundant in the nucleus periphery. Here, in this work, we study the mechanism of heterochromatin segregation by modeling interphase chromosomes as diblock ring copolymers confined in a rigid spherical shell using molecular dynamics simulations. In our model, heterochromatin and euchromatin are distinguished by their bending stiffnesses only, while an interaction potential between the spherical shell and chromatin is used to model lamin-associated proteins. Our simulations indicate that in the absence of attractive interactions between the nuclear shell and the chromatin, most heterochromatin segregates towards the nuclear interior due to the depletion of less flexible heterochromatin segments from the nuclear periphery. This inverted chromatin distribution, which is opposite to the conventional case with heterochromatin dominating at the periphery, is in accord with experimental observations in rod cells. This “inversion” is also found to be independent of the heterochromatin concentration and chromosome number. The chromatin distribution at the periphery found in vivo can be recovered by further increasing the bending stiffness of heterochromatin segments or by turning on attractive interactions between the nuclear shell and heterochromatin. Our results indicate that the bending stiffness of chromatin could be a contributor to chromosome organization along with differential effects of HP ⁢1⁢𝛼-driven phase segregation and of loop extruders and interactions with the nuclear envelope and topological constraints.

biomolecular & subcellular processes↗
DOE OSTI2024

Particle Dynamics in a Diblock-Copolymer-Based Dodecagonal Quasicrystal and Its Periodic Approximant by X-Ray Photon Correlation Spectroscopy

Temperature-dependent X-ray photon correlation spectroscopy (XPCS) measurements are reported for a binary diblock copolymer blend that self-assembles into an aperiodic dodecagonal quasicrystal (DDQC) and a periodic Frank-Kasper σ phase approximant. The measured structural relaxation times are Bragg scattering wavevector-independent and are five times faster in the DDQC than the σ phase, with minimal temperature dependence. Further, the underlying dynamical relaxations are ascribed to differences in particle motion at the grain boundaries within each of these tetrahedrally close-packed assemblies. These results identify unprecedented particle dynamics measurements of tetrahedrally-coordinated micellar block polymers, thus expanding the application of XPCS to ordered soft materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗