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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Quantum effects on the dynamics and properties of soft materials

The quantum effects of nuclear and electronic motion play an important role in the structure, dynamics, and function of soft materials, yet they are difficult to capture with conventional classical simulations or static electronic–structure methods. In this work several complementary approaches for treating quantum effects in polymeric and soft–matter systems are demonstrated, with a focus being on the hydrogen-bonded networks, ion and charge transport, and photoactive chromophores. The proton transfer, tunneling, and isotope effects are captured within the reduced-dimensionality models by implementing grid-based nuclear quantum dynamics in terms of the discrete variable and Fourier bases. The nuclear quantum dynamics is extended to larger systems by employing the quantum trajectories and quantum–thermal bath schemes combined with on-the-fly electronic structure, enabling the description of high-dimensional polymeric environments at feasible cost. The dynamics in the electronic degrees of freedom, simulating the optical response in large chromophores such as chlorophylls, is performed using the real-time time-dependent density functional theory implemented in the real-space multigrid (RMG) code. These approaches are demonstrated on case studies of the proton and hydroxide transport in hydrated polymer membranes, charge transfer in conjugated polymers, and the optical spectra of chlorophyll chromophores relevant to polymerized chlorophyll materials and chlorophyll–polymer hybrids. The reviewed methods and applications highlight practical routes of including quantum effects in simulations of soft functional materials.

Garashchuk, Sophya [Univ. of South Carolina, Colum↗
DOE OSTI2025

Development of a Robust Reference Electrode in Aggressive Chemical and Radiation Environments in the Hanford Waste Tanks

The Hanford site stores more than 200 million liters of radioactive and chemically hazardous wastes from the production of weapons materials. The wastes are stored in 177 underground carbon-steel storage tanks, separated between 149 single shell tanks (SSTs) and 28 double shell tanks (DSTs). The DSTs provide critical retrieval and interim storage before the waste is vitrified in the Waste Treatment and Isolation Plant (WTP). The tanks will need to remain in-service far beyond the initial 40-year design life, and effective corrosion control practices must remain in force to extend the tanks’ lifespans. This effort includes direct measurements of corrosion rate (e.g., ultrasonic measurements and corrosion coupons) and electrochemical processes (e.g., linear polarization measurements and open circuit potential measurements). The Hanford site began monitoring the corrosion potential in select DSTs in 2008. Of the 45 reference electrodes that have been installed, 29 have failed and 6 others provided unreliable results. DOE-EM is supporting a 3-year program to develop a chemical and radiation resistant reference electrode for application in the Hanford tanks. The first year of the program focused on understanding the failure mechanism for the reference electrodes and identification of candidate construction materials that would mitigate degradation of the electrodes in the waste environment. During the second year of the program, the objectives were to: 1) test candidate materials under simulated waste conditions, 2) design components that will extend the service life of the electrode, 3) fabricate materials for prototype reference electrodes, and 4) assemble prototype reference electrodes for accelerated testing. The reference electrode is constructed of four principal parts: 1) junction, 2) casing, 3) inner chamber backfill materials, and 4) the sensing wire. Principally, improvements of the junction, casing, and inner chamber backfill materials are being pursued. The junction material at the interface between the waste and the inner chamber of the reference electrode was identified as a critical component in the failure of the reference electrodes. Nine candidate replacement junction materials were tested under simulated waste conditions to evaluate permeation rate. These materials included a variety of polymeric and ceramic materials, some of which were 3-D printed. Thus far, porous polyvinylidene fluoride materials have performed satisfactorily and are being considered for prototype development. The commercial electrode casing materials in general have performed well. Additionally, 3-D printing of chemically and mechanically stable materials is being investigated as a means for further improvement in fabrication consistency. SRNL has also investigated altering the reference electrode design to extend the service life. The new design of the interior of the reference electrode casing creates a longer, more tortuous path between the junction material and the electrode sensing wire. A finite element model was used to optimize the design without adversely impacting the circuit resistance of the electrode during the measurements, thus preserving the measurement accuracy while enhancing the service life. The inner chamber back fill materials are also critical to the performance of the reference electrode. Materials that are resistant to intruding tank waste and provide a conductive path to the sensing wire were investigated. Gel and powder materials that are interspersed with a conductive chloride bearing material were tested for their influence on diffusion and electrode resistance. All the investigated materials and components will be assembled, with collaboration from commercial vendors, to fabricate the initial prototypes. Accelerated testing of the prototypes will be initiated in Year 2 of the program and will be completed in Year 3. A recommendation on the materials of construction and the design of the new robust reference electrode will be presented to the Hanford tank farm facility.

Sykes, Kiana [Savannah River National Laboratory (↗
DOE OSTI2025

Experimental observation of nonlinear relation between pressure and water flux is consistent with the solution-diffusion model

In several recent studies, it has been proposed that the fundamental understanding of penetrant transport in dense polymer membranes occurring via the solution-diffusion model, which has been the generally accepted theoretical framework for describing penetrant transport in such materials for the past several decades, is flawed. An alternate mechanistic framework based on the idea of two-phase flow in a porous medium (i.e., pore-flow) has been broadly advanced instead, with proponents of this approach claiming that the pore-flow theoretical framework provides the necessary mechanistic insight to design novel polymeric membrane materials for emerging applications. In this study, we show experimental results for hydraulic permeation of water that are entirely consistent with the solution-diffusion theory, without modification, for three dense polymeric membranes: crosslinked poly(ethylene glycol diacrylate) (XLPEGDA), Nafion 117 ionomer in the sodium counterion form (Nafion 117-Na), and cellulose acetate (CA). By measuring water flux at transmembrane pressures up to 240 bar, we observe a nonlinear relationship between the transmembrane pressure (TMP) and water flux, J w , for XLPEGDA and Nafion 117-Na, while this relationship is linear for CA. We demonstrate that the behavior of these three materials is described via the solution-diffusion model. According to the solution-diffusion model, flux is, to a good approximation, proportional to the transmembrane concentration difference induced by the pressure difference across the membrane, rather than to TMP itself. Water sorption isotherms are reported for all three materials. They further justify the nonlinear relationship between TMP and J w observed in XLPEGDA and Nafion 117-Na, emphasizing that the nonlinearity in the flux/TMP relationship stems from nonlinearities in the sorption isotherm with pressure. Additionally, the relationship between water flux and TMP can be predicted, a priori, with no adjustable parameters when a predictive model for the diffusion coefficient of water is employed in conjunction with the experimental water sorption isotherms in the solution-diffusion model. Furthermore, our results demonstrate the validity of the solution-diffusion model to describe transport of penetrants in dense polymer membranes, while highlighting the sensitivity of the solution-diffusion model to the many physical and mathematical simplifications commonly applied to the theory in literature.

materials↗
DOE OSTI2025

Comparison Study of Conventional and Adaptive Mesh Refinement in Organic Material Decomposition Models

This study compares conventional mesh refinement techniques, specifically Uniform Mesh Refinement (UMR), with a new Adaptive Mesh Refinement (AMR) method, applied to Organic Material Decomposition (OMD) models. The proposed benefit of AMR is that only areas that require refinement, based on minimizing a specific field gradient, are refined thus decreasing model wall time compared to conventional UMR methods. This work specifically focuses on comparing UMR and AMR methods on decomposing (both No-Flow and Porous-Flow material models) Polymeric Methylene Diisocyanate (PMDI) polyurethane foam. Throughout the work, the geometry increased in complexity to assess the refinement methods performance at varying levels geometric intricacy. While AMR has been shown to work well in a variety of applications, the UMR approach proved to be computationally faster, for many of the geometries and foam decomposition models, than AMR. However, it was observed that at higher levels of refinement, greater than 3 UMR, AMR begins to be computationally better. Additionally, the settings used to perform AMR greatly impact its performance, and lessons learned, in terms of OMD models, are shared. Due to physics involved in material decomposition, specifically the evolution of state variables, these problems don’t fully benefit from the advantages of AMR.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Material Needs and Measurement Challenges for Advanced Semiconductor Packaging: Understanding the Soft Side of Science

This Perspective builds upon insights from the National Institute of Standards and Technology (NIST)-organized workshop, “Materials and Metrology Needs for Advanced Semiconductor Packaging Strategies,” held at the 35th annual Electronics Packaging Symposium in Binghamton, NY, on September 5, 2024. It outlines critical challenges and opportunities related to polymer-based “soft” materials in advanced semiconductor packaging, with emphasis on polymer science, measurement science (metrology), and the strategic development of Research-Grade Test Materials (RGTMs). These efforts, led by the NIST CHIPS team, aim to advance the fundamental understanding of structure-property-processing relationships, promote standardized guidelines and innovative methods for material characterization, and accelerate the development, qualification, and adoption of next-generation packaging materials. The Perspective also distills key insights from the panel discussion with industry experts, emphasizing the need for close collaboration among materials scientists, process engineers, and metrology experts to enable a holistic strategy, further highlighting the importance of cross-sector partnerships among industry, academia, and government to address pressing challenges in packaging materials and processes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Equilibrium-gated pattern formation: How molecular dissociation thermodynamics drive emergent behavior in dissipative polymeric systems

Emergent patterns in biological systems arise through dissipative processes that balance reaction and transport phenomena, producing highly functional properties from self-regulating mechanisms. Synthetic fabrication, by contrast, often relies on user-controlled, multistep methods that lack the self-organizing capabilities of natural systems. Inspired by nature, we sought chemical systems that integrate strongly coupled reaction and transport phenomena, identifying frontal ring-opening metathesis polymerization (FROMP) as a method capable of creating diverse forms and functions through reactive processing. By employing discrete molecular initiators, FROMP allows precise control of key reaction steps—inhibition, initiation, and propagation. Using an integrated computational and experimental framework, we uncover how near-equilibrium inhibition dynamics, coupled with far-from-equilibrium reaction kinetics, drive pattern formation in frontally polymerized synthetic materials. We propose the concept of equilibrium-gated pattern formation, demonstrating how initiator chemistry can be tuned to achieve programmable macroscale properties. Our study reveals a surprising insight: Emergent behavior in FROMP systems arises from the inhibition-dominated regime of resin composition, expanding prior observations that such behavior is confined to a narrow compositional space near the boundary between front quenching and uniform front propagation. We identify a broader compositional window, far from the quenching regime, where emergent behavior reliably manifests. This expanded design space significantly enhances the operational flexibility of reactive systems and their capacity for self-organization. Furthermore, these insights provide a roadmap for designing bioinspired materials with self-organizing capabilities, unlocking possibilities in synthetic manufacturing.

Architected Polymers↗
DOE OSTI2025

In situ high-temperature Raman spectroscopy for online EAF slag analysis

Real-time monitoring of slag chemistry is critical for optimizing Electric Arc Furnace (EAF) steelmaking operations, where dynamic variations in slag composition directly influence slag foaming, refractory degradation, and thermal efficiency. Conventional techniques such as X-ray fluorescence (XRF), Fourier-transform infrared (FTIR), and scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy (SEM-EDS) are commonly used to analyze slag composition, but their offline nature and equipment constraints limit their applicability for online monitoring in harsh industrial environments. To address this challenge, we present an in situ, high-temperature analytical approach that integrates Raman spectroscopy with a custom designed fiber-optic probe for real-time slag characterization at 1550 °C. The system enables non destructive spectral acquisition from molten slags, providing molecular-level insights into silicate polymerization and iron oxidation states. Eight synthetic slag samples were evaluated, and key Raman features—such as Q n silicate units and FeO₄/FeO₆ coordination environments—were identified and quantitatively correlated with slag basicity and Fe₂O₃ content. The results demonstrate agreement between Raman spectral ratios and bulk slag chemistry, validating the method’s capability to track compositional and structural changes under molten temperature. This work establishes the feasibility of deploying fiber-optic Raman probe for online EAF slag monitoring and highlights their potential to support closed-loop control strategies, thereby enhancing process stability, refractory protection, and steel quality in industrial steelmaking applications.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Characterization of Polyamide Thin Films by Atomic Force Microscopy

This study directly compares the mechanical behavior of novel molecular layer deposition (MLD) and analogous interfacial polymerization (IP) polyamide thin films in environments relevant to reverse osmosis (RO) membrane operation. The elastic modulus of the films was determined using atomic force microscopy (AFM) in dry, hydrated, and chlorinated states. Surface roughness characteristics were also obtained given their potential influence on AFM modulus measurements. The much smoother MLD films demonstrated a statistically higher modulus in all states as compared to their IP counterparts. The MLD films maintained a modulus ~3X and ~5X greater than that of IP films after hydration and chlorination, respectively. Such differences in behavior may be due to the higher density and correspondingly lower void content of the MLD films. Results from this study provide a rationale for future development of MLD for fabrication of polyamide films for incorporation in RO membranes.

atomic force microscopy↗
DOE OSTI2024

Rational sub-nanometer manipulation of polymer morphology for efficient chemical separations

The ability to control polymer morphology on the sub-nanometer length scale has broad implications for chemical separations. To achieve such control on easily processable systems, this proposal focuses on the synthesis and characterization of polymers containing appended labile moieties that are easily detached by thermolysis or UV irradiation deep within the glassy state. Once liberated, these moieties can diffuse from the polymer matrix as gaseous products, leaving behind templated pathways for selective diffusion and sorption of small molecules. With a specific target of creating polymeric membrane materials with unprecedented diffusion and (ad)sorption characteristics for chemical separations, synthesis of new materials will be complemented with advanced metrologies, simulations, and evaluation of thermodynamic and transport theory.

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

Frontal polymerization of thermosets to enable vacuum-formed structural electronics

Material design and accessible manufacturing are often at odds with each other, calling for creative solutions to adapt high-performance materials to available processes. This challenge is represented well by in-mold electronics, an innovative approach to the manufacture of 3D circuitry and electronic components that offers game-changing advantages. In-mold electronics relies on vacuum forming processes, which are historically limited to thermoplastics. Extending these methods to include thermosets would enable manufacturing of robust components with desirable properties. Here, we provide a solution to make thermoset materials amenable to vacuum forming. Specifically, an ambient polymerization is used to transition a liquid monomeric solution to an elastomeric gel. These free-standing gels can then be vacuum formed, and the reaction can be completed via frontal polymerization. Thermoset materials produced with this method have properties that provide benefits over traditionally employed thermoplastic substrates and enable 3D device integration into environmentally demanding architectural, automotive, and extraterrestrial structures.

Fowler, Hayden Elise [Sandia National Laboratories↗
DOE OSTI2024

Polyalkenamers as Drop-In Additives for Ring-Opening Metathesis Polymerization: A Promising Upcycling Paradigm

Here we report a distinct strategy to upcycle waste polyalkenamers such as polybutadiene into new, performance-advantaged materials by using them as drop-in additives for ring-opening metathesis polymerization (ROMP). The polyalkenamers serve as competent chain-transfer agents in ROMPs of common classes of cyclic olefin monomers, facilitating good molecular weight control, allowing low Ru catalyst loadings, and enabling efficient incorporation of the polyalkenamer into the synthesized polymeric material. We successfully demonstrate ROMP using model polyalkenamers and translate these learnings to leverage commercial polybutadiene and acrylonitrile butadiene styrene (ABS) as chain transfer agents for ROMP copolymerizations. Critically, our strategy is shown to be highly efficient and operationally simple, quantitatively incorporating the polyalkenamer and inheriting aspects of its thermomechanical performance. Our results highlight a promising pathway for the upcycling of polyalkenamers and provide an alternative to existing deconstruction and functional upcycling strategies.

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

Prediction of an alternative high-pressure route to polymeric carbon dioxide as a metastable energetic material

The use of pressure to obtain new materials that can be recovered under ambient conditions is a central problem in high-pressure physics. Despite decades of research, this goal has only been achieved in the laboratory for a few notable examples, such as diamond and cubic boron nitride. An area of significant interest is the transformation under compression of light-element molecular compounds to extended covalent-bonded (polymeric) solids. Among them, CO 2 has been extensively studied because of its status as a prototypical simple molecular system with a rich phase diagram and due to its fundamental role in Earth’s physics and chemistry. One of its polymeric crystalline phases, accessible at extreme pressures and temperatures, has been recently quenched to ambient pressure, but below room temperature. Here we report ab initio calculations predicting that isothermal compression of a carbon monoxide and oxygen mixture (CO+O 2 ), rather than the compound CO 2 , lowers the onset of C-polymerization at room temperature from ~ 118 GPa to ~ 7 GPa (complete by ~ 23 GPa). Moreover, it leads to the formation of an intrinsically different polymer with enhanced metastability. We predict that this dense phase is an energetic material which can potentially be recovered to ambient pressure and temperature.

Paul, Reetam [Lawrence Livermore National Laborato↗
DOE OSTI2026

Gold Catalyzed Polymerization Reactions of Unsaturated Substrates: Towards New Functional, Recyclable, and Upcycled Aromatic Polymers (Final Report)

The overarching goal of this project lied in the translation of gold (Au) catalyzed small molecule synthetic transformations to the field of polymer science, the generation of new macromolecular structures, and the application of the materials and methodologies produced toward sustainable polymer development and chemical upcycling. Specifically, this project aimed to polymerize monomers based on unsaturated precursors and access novel polymeric materials through the extension of Au catalyzed intermolecular processes. The specific objectives of this project comprised: (1) the extension of Au-catalyzed intermolecular reactions to bifunctional monomers and the polycondensation of diverse nucleophiles; (2) to gain fundamental mechanistic insight into Au-catalyzed polymerizations; (3) the application of these reactions to the synthesis of new classes of aromatic polymers that can be readily and/or selectively deconstructed; and (4) to apply these chemistries to post-polymerization modification (PPM) of commercially relevant polyaromatic substrates, including post-industrial plastics and post-consumer waste.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Upcycling Polynorbornene Derivatives into Chemically Recyclable Multiblock Linear and Thermoset Plastics

Synthetic polymers have found widespread use, but their ineffective end-of-life treatment is causing a significant environmental and human health crisis. Here, we demonstrate the upcycling of polynorbornene derivatives (pNBEs) through their deconstruction into distinct oligomeric buildings blocks that can be repolymerized into chemically recyclable pNBEs-like multiblock polymers via dehydrogenative polymerization. The resulting materials exhibit diverse mechanical properties, while integrating high melting temperatures (T m as high as 133 °C). Notably, this method could also enable the selective deconstruction of permanently cross-linked polydicyclopentadiene (pDCPD) thermosets into telechelic-OH functionalized oligomers, overcoming the significant challenges posed by their robust network structure in recycling and degradation. The resulting pDCPD oligomers can subsequently be repolymerized with macrodiols to create multiblock thermosets with tunable mechanical properties, including Young's modulus and tensile elongation. After use, upcycled plastics could be effectively deconstructed back to the oligomers for recovery and repolymerization. Overall, this work establishes an approach that can be utilized to upcycle pNBEs into previously inaccessible multiblock thermosets and thermoplastics with full recyclability, and may be generalizable to a range of polymers to shift their end-of-life waste disposal toward sustainable recovery and reuse.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Simple, Tough, and Effective Porous Coating for Anti-Corrosion Application

This presentation discusses how a change in polymeric binder, the material used for assembling hydrophobic nanoparticles into a porous structure, led to better mechanical toughness and a simpler fabrication process based on 100% commercially available components. Most importantly, the optimized porous coating can reduce the corrosion rate by two orders of magnitude (0.003 mm/year) due to higher diffusion barrier based on a more resistant tortuous diffusion path. The combination of simplicity, toughness, effectiveness, and scalability greatly enhanced the prospect of commercializing this technology as an internal anti-corrosion coating for natural gas pipelines.

internal corrosion↗
DOE OSTI2024

Observation of a Picosecond Light-Induced Spin Transition in Polymeric Nanorods

Spin transition (ST) materials are attractive for developing photoswitchable devices, but their slow material transformations limit device applications. Size reduction could enable faster switching, but the photoinduced dynamics at the nanoscale remains poorly understood. Here, we report a femtosecond optical pump multimodal X-ray probe study of polymeric nanorods. Simultaneously tracking the ST order parameter with X-ray emission spectroscopy and structure with X-ray diffraction, we observe photodoping of the low-spin–lattice within ~150 fs. Above a ~16% photodoping threshold, the transition to the high-spin phase occurs following an incubation period assigned to vibrational energy redistribution within the nanorods activating the molecular spin switching. Above ~60% photodoping, the incubation period disappears, and the transition completes within ~50 ps, preceded by the elastic nanorod expansion in response to the photodoping. These results support the feasibility of ST material-based GHz optical switching applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Catalytic Difunctionalization of Cyclic Dienes: Direct Entry to Novel ROMP Monomers

We developed a catalytic platform to convert simple hydrocarbon feedstocks into valuable, tunable materials by leveraging nickel-catalyzed difunctionalization of cyclic dienes to access a novel class of cyclic alkene monomers. These monomers undergo ring-opening metathesis polymerization (ROMP) to yield sequence-controlled polymers with defined stereochemistry. Through mechanistic studies and catalyst optimization, we established a scalable, gram-level synthesis for selective diarylation, and expanded the reaction scope to include arylalkylation through rationally tuning the organoboron coupling partner. The resulting polymers were systematically studied to understand how steric, electronic, and stereochemical features influence polymerization behavior and bulk material properties. Functionalized derivatives bearing sulfonated groups were explored as proton-exchange membranes, and chemical recycling pathways were developed to recover monomers from the final materials. This work bridges small-molecule catalysis and macromolecular design, enabling access to tunable, recyclable polymers from abundant hydrocarbon starting materials.

36 MATERIALS SCIENCE↗