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DOE OSTI2025

Structure–Function Relationships in Sequence-Controlled Copolymers for Rare Earth Element Chelation

The ability to tune material function through primary sequence is a defining feature of biological macromolecules, allowing precise control over structure and target interactions in complex aqueous environments. However, translating sequence–structure–function relationships to synthetic macromolecules is challenging due to their dispersity in sequence, conformation, and composition. Here, we report systematic studies of amphiphilic polymer chelators designed to probe how composition and patterning influence binding affinity and selectivity for rare earth elements (REEs), a series of technologically relevant metals with challenging separation profiles. A library of copolymers varying hydrophobic monomer composition and patterning was synthesized via reversible addition–fragmentation chain transfer (RAFT) polymerization, spanning statistical, gradient, and block architectures. REE binding was quantified using a high-throughput colorimetric assay, and reconstruction of polymer ensembles using kinetic stochastic simulations enabled quantitative comparisons of sequence heterogeneity, linking local monomer colocalization to emergent REE binding. Further, we investigated the role of different hydrophobic comonomers in tuning metal coordination, with binding trends linked to structural features that influence binding site desolvation. Complementary dynamic light scattering (DLS) and small-angle X-ray scattering (SAXS) measurements showed that both polymer and monomer architecture modulate metal-induced conformational changes, and that multichain assembly behavior emerges beyond critical hydrophobic thresholds. Sequence control also altered REE selectivity, with nonmonotonic differences observed across compositionally identical polymers with different sequence architectures. Together, these findings establish design principles that connect polymer sequence and structure to binding performance, guiding the design of macromolecular chelators with enhanced affinity and selectivity for applications in separations, sensing, and catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

The effect of water on thermal stresses in polymer composites

The fundamentals of the thermodynamic theory of mixtures and continuum thermochemistry are reviewed for a mixture of condensed water and polymer. A specific mixture which is mechanically elastic with temperature and water concentration gradients present is considered. An expression for the partial pressure of water in the mixture is obtained based on certain assumptions regarding the thermodynamic state of the water in the mixture. Along with a simple diffusion equation, this partial pressure expression may be used to simulate the thermostructural behavior of polymer composite materials due to water in the free volumes of the polymer. These equations are applied to a specific polymer composite material during isothermal heating conditions. The thermal stresses obtained by the application of the theory are compared to measured results to verify the accuracy of the approach.

Sullivan, Roy M.↗

NASA NTRS1995

LDEF polymeric materials: A summary of Langley characterization

The NASA Long Duration Exposure Facility (LDEF) enabled the exposure of a wide variety of materials to the low earth orbit (LEO) environment. This paper provides a summary of research conducted at the Langley Research Center into the response of selected LDEF polymers to this environment. Materials examined include graphite fiber reinforced epoxy, polysulfone, and additional polyimide matrix composites, films of FEP Teflon, Kapton, several experimental high performance polyimides, and films of more traditional polymers such as poly(vinyl toluene) and polystyrene. Exposure duration was either 10 months or 5.8 years. Flight and control specimens were characterized by a number of analytical techniques including ultraviolet-visible and infrared spectroscopy, thermal analysis, scanning electron and scanning tunneling microscopy, x-ray photoelectron spectroscopy, and, in some instances, selected solution property measurements. Characterized effects were found to be primarily surface phenomena. These effects included atomic oxygen-induced erosion of unprotected surfaces and ultraviolet-induced discoloration and changes in selected molecular level parameters. No gross changes in molecular structure or glass transition temperature were noted. The intent of this characterization is to increase our fundamental knowledge of space environmental effects as an aid in developing new and improved polymers for space application. A secondary objective is to develop benchmarks to enhance our methodology for the ground-based simulation of environmental effects so that polymer performance in space can be more reliably predicted.

Young, Philip R.↗

NASA NTRS2021

Insitu Lunar Launch & Landing Pad Construction w/ Regolith and Thermoset Polymers

This CIF project is an extension of materials developed under a previous NASA Innovative Advanced Concepts (NIAC) project titled “Regolith Derived Heat Shield for Planetary Body Entry and Descent Systems with In-Situ Fabrication” by M. Hogue et al. (2012). Launch and landing pads are necessary to mitigate risks to lander/ascent vehicles, surface assets, and orbital assets from rocket plume ejected regolith. At this time, all launching and landing on the lunar surface will be on unprepared surface sites. Though this has been a successful approach for Apollo and other uncrewed missions, significant risks exist for the Artemis Program due to the increased thrust of the vehicles, presence of co-located assets, and potential surface level requirements for tall vehicles. This project developed a thermoset polymer–regolith composite material for use as a launch and landing pad. Test articles were prepared at 20% and 11% polymer mass percent (wt%) and tested under hot fire conditions that simulated large vehicle lunar launch/landing conditions. A minimum polymer wt% of 9% was achieved and both samples successfully mitigated regolith ejecta from plume effects. A concept for emplacing launch/landing pads was successfully tested in laboratory environments using a screw and barrel approach to mixing, conveying and depositing materials. It is recommended that materials and systems be developed to TRL 6 for a small-scale lunar demonstration of emplacement of a launch/landing pad via a Commercial Lunar Payload Services (CLPS) mission to support the Artemis Program.

Nathan Gelino↗

NASA NTRS2009

Recent Developments in Ultra High Temperature Ceramics at NASA Ames

NASA Ames is pursuing a variety of approaches to modify and control the microstructure of UHTCs with the goal of improving fracture toughness, oxidation resistance and controlling thermal conductivity. The overall goal is to produce materials that can perform reliably as sharp leading edges or nose tips in hypersonic reentry vehicles. Processing approaches include the use of preceramic polymers as the SiC source (as opposed to powder techniques), the addition of third phases to control grain growth and oxidation, and the use of processing techniques to produce high purity materials. Both hot pressing and field assisted sintering have been used to make UHTCs. Characterization of the mechanical and thermal properties of these materials is ongoing, as is arcjet testing to evaluate performance under simulated reentry conditions. The preceramic polymer approach has generated a microstructure in which elongated SiC grains grow in the form of an in-situ composite. This microstructure has the advantage of improving fracture toughness while potentially improving oxidation resistance by reducing the amount and interconnectivity of SiC in the material. Addition of third phases, such as Ir, results in a very fine-grained microstructure, even in hot-pressed samples. The results of processing and compositional changes on microstructure and properties are reported, along with selected arcjet results.

Johnson, Sylvia M.↗

DOE OSTI2025

Patchy nanoparticles by atomic stencilling

Stencilling, in which patterns are created by painting over masks, has ubiquitous applications in art, architecture and manufacturing. Modern, top-down microfabrication methods have succeeded in reducing mask sizes to under 10 nm, enabling ever smaller microdevices as today’s fastest computer chips. Meanwhile, bottom-up masking using chemical bonds or physical interactions has remained largely unexplored, despite its advantages of low cost, solution-processability, scalability and high compatibility with complex, curved and three-dimensional (3D) surfaces. Here we report atomic stencilling to make patchy nanoparticles (NPs), using surface-adsorbed iodide submonolayers to create the mask and ligand-mediated grafted polymers onto unmasked regions as ‘paint’. We use this approach to synthesize more than 20 different types of NP coated with polymer patches in high yield. Polymer scaling theory and molecular dynamics (MD) simulation show that stencilling, along with the interplay of enthalpic and entropic effects of polymers, generates patchy particle morphologies not reported previously. These polymer-patched NPs self-assemble into extended crystals owing to highly uniform patches, including different non-closely packed superlattices. We propose that atomic stencilling opens new avenues in patterning NPs and other substrates at the nanometre length scale, leading to precise control of their chemistry, reactivity and interactions for a wide range of applications, such as targeted delivery, catalysis, microelectronics, integrated metamaterials and tissue engineering.

36 MATERIALS SCIENCE↗

NASA NTRS2017

Space Weathering Experiments on Spacecraft Materials

A project to investigate space environment effects on specific materials with interest to remote sensing was initiated in 2016. The goal of the project is to better characterize changes in the optical properties of polymers found in multi-layered spacecraft insulation (MLI) induced by electron bombardment. Previous analysis shows that chemical bonds break and potentially reform when exposed to high energy electrons like those seen in orbit. These chemical changes have been shown to alter a material's optical reflectance, among other material properties. This paper presents the initial experimental results of MLI materials exposed to various fluences of high energy electrons, designed to simulate a portion of the geosynchronous Earth orbit (GEO) space environment. It is shown that the spectral reflectance of some of the tested materials changes as a function of electron dose. These results provide an experimental benchmark for analysis of aging effects on satellite systems which can be used to improve remote sensing and space situational awareness. They also provide preliminary analysis on those materials that are most likely to comprise the high area-to-mass ratio (HAMR) population of space debris in the geosynchronous orbit environment. Finally, the results presented in this paper serve as a proof of concept for simulated environmental aging of spacecraft polymers that should lead to more experiments using a larger subset of spacecraft materials.

Engelhart, D. P.↗

NASA NTRS1992

Monte Carlo modeling of atomic oxygen attack of polymers with protective coatings on LDEF

Characterization of the behavior of atomic oxygen interaction with materials on the Long Duration Exposure Facility (LDEF) will assist in understanding the mechanisms involved, and will lead to improved reliability in predicting in-space durability of materials based on ground laboratory testing. A computational simulation of atomic oxygen interaction with protected polymers was developed using Monte Carlo techniques. Through the use of assumed mechanistic behavior of atomic oxygen and results of both ground laboratory and LDEF data, a predictive Monte Carlo model was developed which simulates the oxidation processes that occur on polymers with applied protective coatings that have defects. The use of high atomic oxygen fluence-directed ram LDEF results has enabled mechanistic implications to be made by adjusting Monte Carlo modeling assumptions to match observed results based on scanning electron microscopy. Modeling assumptions, implications, and predictions are presented, along with comparison of observed ground laboratory and LDEF results.

Banks, Bruce A.↗

DOE OSTI2024

Expanding the Design Space of Polymer–Metal Organic Framework (MOF) Gels by Understanding Polymer–MOF Interactions

The fabrication of polymer-MOF composite gels holds great potential to provide emergent properties for drug delivery, environmental remediation, and catalysis. To leverage the full potential of these composites, we investigated how the presence and chemistry of polymers impact MOF formation within the composites and, in turn, how MOFs impact polymer gelation. We show that polymers with a high density of strongly metal-binding carboxylic acids inhibit MOF formation; however, reducing the density of carboxylic acids or substituting them with weaker metal-binding hydroxyl groups permits both MOF formation and gelation within composites. Preparing composites with poly(ethylene glycol) (PEG), which does not bind MOF zirconium (Zr)-oxo clusters, and observing gelation suggests that MOFs can entrap polymer chains to create cross-links in addition to cross-linking them through polymer-Zr-oxo interactions. Both simulations and experiments show composite hydrogels formed with poly(vinyl alcohol) (PVA) to be more stable than those made with PEG, which can reptate through MOF pores upon heating. We demonstrate the generalizability of this composite formation process across different Zr-based MOFs (UiO-66, NU-901, UiO-67, and MOF-525) and by spin-coating gels into conformable films. PVA-UiO-66 composite hydrogels demonstrated high sorption and sustained release of methylene blue relative to the polymer alone (3× loading, 28× slower release), and PVA-MOF-525 composite hydrogels capably sorb the therapeutic peptide Angiotensin 1–7. By understanding the influence of polymer-MOF interactions on the structure and properties of composite gels, this work informs and expands the design space of this emerging class of materials.

36 MATERIALS SCIENCE↗

NASA NTRS1991

Flow visualization of a rocket injector spray using gelled propellant simulants

A study was conducted at NASA-Lewis to compare the atomization characteristics of gelled and nongelled propellant simulants. A gelled propellant simulant composed of water, sodium hydroxide, and an acrylic acid polymer resin (as the gelling agent) was used to simulate the viscosity of an aluminum/PR-1 metallized fuel gel. Water was used as a comparison fluid to isolate the rheological effects of the water-gel and to simulate nongelled RP-1. The water-gel was injected through the central orifice of a triplet injector element and the central post of a coaxial injector element. Nitrogen gas flowed through the outer orifices of the triplet injector element and through the annulus of the coaxial injector element and atomized the gelled and nongelled liquids. Photographs of the water-gel spray patterns at different operating conditions were compared with images obtained using water and nitrogen. A laser light was used for illumination of the sprays. The results of the testing showed that the water sprays produced a finer and more uniform atomization than the water-gel sprays. Rheological analysis of the water-gel showed poor atomization caused by high viscosity of water-gel delaying the transition to turbulence.

Green, James M.↗

NASA NTRS1991

Flow visualization of a rocket injector spray using gelled propellant simulants

Green, James M.↗

DOE OSTI2025

Mesoscale Modeling of Hydrogels Under Frictional Shear Stress

Hydrogels are three-dimensional networks of hydrophilic polymers often used as a simplified model of hydrated biological materials, from cartilaginous joints to the ocular tear film. However, the lubrication mechanisms of hydrogels remain poorly understood, partly due to their complex polymeric structure, which creates blurred interfaces during sliding that are challenging to study experimentally. In this study, we employ dissipative particle dynamics (DPD) to investigate the frictional behavior of a polymeric hydrogel network sliding against a solid wall in an explicit viscous solvent. This computational approach enables us to model hydrodynamic interactions and mesoscale polymer dynamics, capturing key aspects of hydrogel friction. Our simulations reveal that hydrogel friction is governed by the interplay between polymer relaxation and viscous shear, characterized by the Weissenberg number (Wi). At low Wi, friction coefficient remain nearly constant, dominated by polymer relaxation. However, at higher Wi, friction is dominated by viscous drag within a near-wall solvent layer, leading to a linear increase in friction coefficient with Wi. Furthermore, our results demonstrate an inverse relationship between the friction coefficient and the applied normal load, consistent with experimental observations. This work provides new insights into the fundamental tribological properties of hydrogels, shedding light on the micromechanics of hydrogel friction. Improving our understanding of hydrogel structure and dynamics under friction advances our knowledge of the mechanisms regulating biological lubrication in health and disease.

36 MATERIALS SCIENCE↗

NASA NTRS1981

Synthesis and characteristics of polyarylene ether sulfones

A method utilizing potassium carbonate/dimethyl acetamide, as base and solvent respectively, was used for the synthesis of several homopolymers and copolymers derived from various bisphenols. It is demonstrated that this method deviates from simple second order kinetics; this deviation being due to the heterogeneous nature of the reaction. Also, it is shown that a liquid induced crystallization process can improve the solvent resistance of these polymers. Finally, a Monte Carlo simulation of the triad distribution of monomers in nonequilibrium copolycondensation is discussed.

Viswanathan, R.↗

NASA NTRS1992

Design for inadvertent damage in composite laminates

Simplified predictive methods and models to computationally simulate durability and damage in polymer matrix composite materials/structures are described. The models include (1) progressive fracture, (2) progressively damaged structural behavior, (3) progressive fracture in aggressive environments, (4) stress concentrations, and (5) impact resistance. Several examples are included to illustrate applications of the models and to identify significant parameters and sensitivities. Comparisons with limited experimental data are made.

Singhal, Surendra N.↗

NASA NTRS1996

Computational Materials Research

Computational Materials aims to model and predict thermodynamic, mechanical, and transport properties of polymer matrix composites. This workshop, the second coordinated by NASA Langley, reports progress in measurements and modeling at a number of length scales: atomic, molecular, nano, and continuum. Assembled here are presentations on quantum calculations for force field development, molecular mechanics of interfaces, molecular weight effects on mechanical properties, molecular dynamics applied to poling of polymers for electrets, Monte Carlo simulation of aromatic thermoplastics, thermal pressure coefficients of liquids, ultrasonic elastic constants, group additivity predictions, bulk constitutive models, and viscoplasticity characterization.

Hinkley, Jeffrey A.↗

NASA NTRS1996

Mechanical and Physical Properties of Both Unaged and Aged Coflon and Tefzel

This report deals with all recent mechanical testing performed on variously aged samples of Coflon and TefzeL to complete the work for Phase 1. Earlier results were reported in CAPP/M.7. Fluids A, F, G, and I have all been used for ageing in the last 12 month period, with particular attention concentrated on the effects of Fluid F as a result of discussions at the December 1995 steering committee meeting in Austin. Dramatic mechanical and physical changes occurred to Coflon in our initial studies after 4 weeks at 120 C in this sour gas mixture and so a detailed matrix was drawn up to investigate the effects of time and temperature of exposure. Subsequent tensile tests and compact tension (CT) fatigue tests were performed. Fatigue testing has been limited during this period to Coflon only; however, Tefzel CT samples have been exposed to the same conditions as the Coflon allowing the possibility for fatigue tests to be performed at a later date. Fluid A exposures during the last 6 months have been long-term at 65 C, 100 C and 120 C only. These exposures have been a continuation of earlier work and will complete the investigation of this fluid. Other chemical ageings have involved Fluid G at 120 C to confirm and investigate the hostile nature of this fluid on Coflon. Again, this fluid will not be used in Phase 2. Finally, long-term exposures in Fluid 1, a high aromatic oil mixture, were carried out to investigate the effects on the polymers of aromaticity in a simulated service fluid.

Samulak, M.↗

NASA NTRS2002

Fast Three-Dimensional Method of Modeling Atomic Oxygen Undercutting of Protected Polymers

A method is presented to model atomic oxygen erosion of protected polymers in low Earth orbit (LEO). Undercutting of protected polymers by atomic oxygen occurs in LEO due to the presence of scratch, crack or pin-window defects in the protective coatings. As a means of providing a better understanding of undercutting processes, a fast method of modeling atomic-oxygen undercutting of protected polymers has been developed. Current simulation methods often rely on computationally expensive ray-tracing procedures to track the surface-to-surface movement of individual "atoms." The method introduced in this paper replaces slow individual particle approaches by substituting a model that utilizes both a geometric configuration-factor technique, which governs the diffuse transport of atoms between surfaces, and an efficient telescoping series algorithm, which rapidly integrates the cumulative effects stemming from the numerous atomic oxygen events occurring at the surfaces of an undercut cavity. This new method facilitates the systematic study of three-dimensional undercutting by allowing rapid simulations to be made over a wide range of erosion parameters.

Snyder, Aaron↗

NASA NTRS1998

Modeling of the Multiparameter Inverse Task of Transient Thermography

Transient thermography employs preheated surface temperature variations caused by delaminations, cracks, voids, corroded regions, etc. Often, it is enough to detect these changes to declare a defect in a workpiece. It is also desirable to obtain additional information about the defect from the thermal response. The planar size, depth, and thermal resistance of the detected defects are the parameters of interest. In this paper a digital image processing technique is applied to simulated thermal responses in order to obtain the geometry of the inclusion-type defects in a flat panel. A three-dimensional finite difference model in Cartesian coordinates is used for the numerical simulations. Typical physical properties of polymer graphite composites are assumed. Using different informative parameters of the thermal response for depth estimation is discussed.

Plotnikov, Y. A.↗