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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Ultrahigh pressure compaction-resistant thin film crosslinked composite reverse osmosis membranes

In this study, we present a class of thin-film crosslinked (TFX) composite reverse osmosis (RO) membranes that resist physical compaction at ultrahigh pressures (up to 200 bar). Since RO membranes experience compaction at virtually all pressure ranges, the ability to resist compaction has widespread implications for RO membrane technology. The process described herein involves crosslinking a phase inverted porous polyimide (PI) support membrane followed by interfacial polymerization of a polyamide layer, thereby forming a fully thermoset composite membrane structure. We explore a range of phase inversion membrane formation parameters such as PI concentration, solvent-cosolvent ratios, coagulation bath composition, and crosslinking methods in addition to interfacial polymerization reaction chemistry and conditions. Overall, TFX membranes exhibit significantly less compaction compared to hand-cast and commercial high-pressure RO membranes, experiencing less than 10% decline in water permeance and maintaining salt rejection over 99% for NaCl solutions up to 180,000 mg/L with 200 bar applied pressure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Solventless, Ambient-Pressure Production of Bio-Based Lactones Over Earth-Abundant, Mixed Metal Oxide Catalysts for Circular Polyesters

Transitioning to a circular plastics economy will require use of renewable feedstocks, energy-efficient processes, and closed-loop recyclable polymers, such as polyesters. A key challenge lies in sustainably sourcing monomers used to make recyclable polyesters. This work presents a catalytic platform utilizing earth-abundant Cu(x)Ca(1-x)O mixed metal oxides for the oxidative dehydrocyclization of bio-based diols to lactones, which are advantaged for energy-efficient ring-opening polymerization. Operating below 200 degrees C, at ambient pressure, and without solvent, the process uses air as the sole oxidant, achieving high yields of lactones across a broad substrate scope of C4-8 diols in the liquid phase. The oxidative dehydrocyclization reaction is thermodynamically downhill due to water formation and energy-efficient compared to incumbent, non-redox pathways utilized in fossil carbon-based industrial processes for lactone production. Mechanistic studies reveal facile redox cycling of Cu2+-O(Ca2+)-Cu2+ interfacial sites unique to the developed catalyst. Techno-economic analysis and life cycle assessment estimate 40% lower energy demand and 15% lower GHG intensity per mass of butyrolactone produced compared to the fossil carbon-based route. Liquid-phase oxidative dehydrocyclization offers a promising approach for scalable lactone production from renewable, bio-based diols to enable circular polyesters.

36 MATERIALS SCIENCE↗
NASA NTRS2010

Modeling Geometry and Progressive Failure of Material Interfaces in Plain Weave Composites

A procedure combining a geometrically nonlinear, explicit-dynamics contact analysis, computer aided design techniques, and elasticity-based mesh adjustment is proposed to efficiently generate realistic finite element models for meso-mechanical analysis of progressive failure in textile composites. In the procedure, the geometry of fiber tows is obtained by imposing a fictitious expansion on the tows. Meshes resulting from the procedure are conformal with the computed tow-tow and tow-matrix interfaces but are incongruent at the interfaces. The mesh interfaces are treated as cohesive contact surfaces not only to resolve the incongruence but also to simulate progressive failure. The method is employed to simulate debonding at the material interfaces in a ceramic-matrix plain weave composite with matrix porosity and in a polymeric matrix plain weave composite without matrix porosity, both subject to uniaxial cyclic loading. The numerical results indicate progression of the interfacial damage during every loading and reverse loading event in a constant strain amplitude cyclic process. However, the composites show different patterns of damage advancement.

Hsu, Su-Yuen↗
DOE OSTI2023

Molecular Dynamics Investigation of Nanoscale Hydrophobicity of Polymer Surfaces: What Makes Water Wet?

The wettability of a polymer surface–related to its hydrophobicity or tendency to repel water–can be crucial for determining its utility, such as for a coating or a purification membrane. While wettability is commonly associated with the macroscopic measurement of a contact angle between surface, water, and air, the molecular physics that underlie these macroscopic observations are not fully known, and anticipating relative behavior of different polymers is challenging. To address this gap in molecular-level understanding, we use molecular dynamics simulations to investigate and contrast interactions of water with six chemically distinct polymers: polytetrafluoroethylene, polyethylene, polyvinyl chloride, poly(methyl methacrylate), Nylon 66, and polyvinyl alcohol. We show that several prospective quantitative metrics for hydrophobicity agree well with experimental contact angles. Moreover, the behavior of water in proximity to these polymer surfaces can be distinguished with analysis of interfacial water dynamics, extent of hydrogen bonding, and molecular orientation–even when macroscopic measures of hydrophobicity are similar. The predominant factor dictating wettability is found to be the extent of hydrogen bonding between polymer and water, but the precise manifestation of hydrogen bonding and its impact on surface-water structure varies. In the absence of hydrogen bonding, other molecular interactions and polymer mechanics control hydrophobic ordering. Furthermore, these results provide new insights into how polymer chemistry specifically impacts water-polymer interactions and translates to surface hydrophobicity. Such factors may facilitate the design or processing of polymer surfaces to achieve targeted wetting behavior, and presented analyses can be useful in studying the interfacial physics of other systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Graphic contrastive learning analyses of discontinuous molecular dynamics simulations: Study of protein folding upon adsorption

A comprehensive understanding of the interfacial behaviors of biomolecules holds great significance in the development of biomaterials and biosensing technologies. In this work, we used discontinuous molecular dynamics (DMD) simulations and graphic contrastive learning analysis to study the adsorption of ubiquitin protein on a graphene surface. Our high-throughput DMD simulations can explore the whole protein adsorption process including the protein structural evolution with sufficient accuracy. Contrastive learning was employed to train a protein contact map feature extractor aiming at generating contact map feature vectors. Subsequently, these features were grouped using the k-means clustering algorithm to identify the protein structural transition stages throughout the adsorption process. The machine learning analysis can illustrate the dynamics of protein structural changes, including the pathway and the rate-limiting step. Our study indicated that the protein–graphene surface hydrophobic interactions and the π–π stacking were crucial to the seven-stage adsorption process. Upon adsorption, the secondary structure and tertiary structure of ubiquitin disintegrated. The unfolding stages obtained by contrastive learning-based algorithm were not only consistent with the detailed analyses of protein structures but also provided more hidden information about the transition states and pathway of protein adsorption process and structural dynamics. Our combination of efficient DMD simulations and machine learning analysis could be a valuable approach to studying the interfacial behaviors of biomolecules.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Electronic origin of reorganization energy in interfacial electron transfer

Electron transfer (ET) reactions underpin energy conversion and chemical transformations in both biological and a biological systems. The efficiency of any ET process relies on achieving a desired ET rate within an optimal driving force range. Marcus theory provides a microscopic framework for understanding the activation free energy—and therefore the rate—of ET in terms of a key parameter: the reorganization energy. For electrified solid–liquid interfaces, it has long been conventionally understood that only factors in the electrolyte phase are responsible for determining the reorganization energy and that the electronic density of states (DOS) of the electrode only serves to dictate the number of thermally accessible channels for ET. Here we show instead that the electrode DOS plays a central role in governing the reorganization energy, far outweighing its conventionally assumed role. Using atomically layered heterostructures, we tune the DOS of graphene and measure outer-sphere ET kinetics. We find the ensuing variation in ET rate arises from strong modulation in a reorganization energy associated with image potential localization in the electrode. Here we redefine the traditional paradigm of heterogeneous ET kinetics, revealing a deeper role of the electrode electronic structure in interfacial reactivity.

Electrochemistry↗
DOE OSTI2023

Coordination-Dependent Chemical Reactivity of TFSI Anions at a Mg Metal Interface

Charge transfer across the electrode–electrolyte interface is a highly complex and convoluted process involving diverse solvated species with varying structures and compositions. Despite recent advances in in situ and operando interfacial analysis, molecular specific reactivity of solvated species is inaccessible due to a lack of precise control over the interfacial constituents and/or an unclear understanding of their spectroscopic fingerprints. However, such molecular-specific understanding is critical to the rational design of energy-efficient solid–electrolyte interphase layers. We have employed ion soft landing, a versatile and highly controlled method, to prepare well-defined interfaces assembled with selected ions, either as solvated species or as bare ions, with distinguishing molecular precision. Equipped with precise control over interfacial composition, we employed in situ multimodal spectroscopic characterization to unravel the molecular specific reactivity of Mg solvated species comprising (i.e., bis(trifluoromethanesulfonyl)imide, TFSI – ) anions and solvent molecules (i.e., dimethoxyethane, DME/G1) on a Mg metal surface relevant to multivalent Mg batteries. In situ multimodal spectroscopic characterization revealed higher reactivity of the undercoordinated solvated species [Mg-TFSI-G1] + compared to the fully coordinated [Mg-TFSI-(G1) 2 ] + species or even the bare TFSI – . These results were corroborated by the computed reaction pathways and energy barriers for decomposition of the TFSI – within Mg solvated species relative to bare TFSI – . Finally, we evaluated the TFSI reactivity under electrochemical conditions using Mg(TFSI) 2 –DME-based phase-separated electrolytes representing different solvated constituents. Based on our multimodal study, we report a detailed understanding of TFSI – decomposition processes as part of coordinated solvated species at a Mg-metal anode that will aid the rational design of improved sustainable electrochemical energy technologies.

25 ENERGY STORAGE↗
DOE OSTI2024

A regularized-interface method as a unified formulation for simulations of high-pressure multiphase flows

The injection of multi-species fluids into high-pressure and high-temperature environments beyond the species' critical points is commonly found in engineering applications. At these conditions, for immiscible species, both subcritical interfacial dynamics and supercritical mixing can coexist due to variations in temperature around the mixture critical point. The modeling of these complex transcritical phenomena for large-scale configurations is so far not possible. To address this issue, we propose the Regularized-Interface Method (RIM) as a unified formulation that can describe both sub- and supercritical processes as well as the transition between them. The proposed method is derived via filtering of the nanoscale interface-resolving formulation based on van der Waals' linear gradient theory. Thus, this approach allows for the consistent modeling of interfacial dynamics that vanishes at supercritical conditions, while significantly reducing the temporal and spatial resolution constraints of the original nanoscale formulation. The resulting RIM formulation is examined in interface-capturing simulations of sub-, trans-, and supercritical fuel injection processes, involving droplets and jets. Furthermore, these results highlight the importance of resolving spatio-temporal transitions from subcritical interfacial dynamics to supercritical mixing in high-pressure multiphase simulations, in contrast to commonly employed diffused-interface methods, where interfacial dynamics are often neglected.

Interface capturing↗
DOE OSTI2021

Impact of KOH on the interfacial precipitation rates of C-S-H during the early hydration of C3S

In this work we investigated the influence of alkalis on the hydration of two triclinic samples of C{sub 3}S. One pure C{sub 3}S and one Al-doped C{sub 3}S (0.5 wt.‐% Al{sub 2}O{sub 3}). We added differently concentrated KOH solutions representing alkalis in the pore solution, which lead to an increase of the interfacial precipitation rates of C-S-H during the hydration of C{sub 3}S compared to the hydration without KOH. Isothermal calorimetry was conducted for the determination of the rates of reaction during the hydration process and ICP-OES measurements for the determination of the pore solution composition at certain times of hydration. The increasing effect of KOH solution on the calculated interfacial precipitation rates from pore solution data can explain the enhancement of the rates of reaction recorded by heat flow calorimetry during the early hydration. Therefore, the interfacial precipitation rates of C-S-H can accurately describe the acceleration effect of alkalis on the early hydration of C{sub 3}S.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Solvation-guided inhibition of manganese dissolution of lithium- and manganese- rich cathode via cyclic carbonate molecular engineering

Lithium and manganese-rich (LMR) layered oxides represent a leading class of high-energy cathode materials, but their practical realization is fundamentally limited by severe manganese (Mn) dissolution, a process that triggers structural degradation and rapid capacity fade. While mitigation efforts have predominantly focused on interfacial engineering, the intrinsic contribution of bulk electrolyte solvation to this degradation pathway remains largely unexplored, primarily due to the difficulty of deconvolving its effects from concurrent cathode-electrolyte interphase (CEI) formation. Here, we report an experimental design to isolate the role of solvation. We systematically varied the electrolyte solvent solvation power by substituting the strongly coordinating ethylene carbonate (EC) with its weaker coordinating fluorinated derivatives, fluoroethylene carbonate (FEC) and trans-4,5-Difluoro-1,3-dioxolan-2-one (DFEC), while maintaining a consistent interfacial chemistry. Remarkably, the electrolyte formulated with the weakest solvent, DFEC, exhibits superior cycling stability, suppressing Mn dissolution by up to 63% relative to the conventional EC-based system. Post-mortem analysis unequivocally attributes this performance enhancement to the preservation of the LMR cathode's structural integrity, a direct consequence of mitigated Mn dissolution. This work provides conclusive evidence that modulating bulk electrolyte solvation is a potent and direct strategy for stabilizing LMR cathodes, establishing a vital design principle for next-generation battery systems.

25 ENERGY STORAGE↗
DOE OSTI2021

Advanced Materials for Energy-Water Systems: The Central Role of Water/Solid Interfaces in Adsorption, Reactivity, and Transport

The structure, chemistry, and charge of interfaces between materials and aqueous fluids play a central role in determining properties and performance of numerous water systems. Sensors, membranes, sorbents, and heterogeneous catalysts almost uniformly rely on specific interactions between their surfaces and components dissolved or suspended in the water-and often the water molecules themselves-to detect and mitigate contaminants. Deleterious processes in these systems such as fouling, scaling (inorganic deposits), and corrosion are also governed by interfacial phenomena. Despite the importance of these interfaces, much remains to be learned about their multiscale interactions. Developing a deeper understanding of the molecular- and mesoscale phenomena at water/solid interfaces will be essential to driving innovation to address grand challenges in supplying sufficient fit-for-purpose water in the future. In this Review, we examine the current state of knowledge surrounding adsorption, reactivity, and transport in several key classes of water/solid interfaces, drawing on a synergistic combination of theory, simulation, and experiments, and finally, provide an outlook for prioritizing strategic research directions.

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

Chemical and Biological Catalysis for Plastics Recycling and Upcycling

Plastics pollution is causing an environmental crisis, prompting the development of new approaches for recycling, and upcycling. Here, we review challenges and opportunities in chemical and biological catalysis for plastics deconstruction, recycling, and upcycling. We stress the need for rigorous characterization and use of widely available substrates, such that catalyst performance can be compared across studies. Where appropriate, we draw parallels between catalysis on biomass and plastics, as both substrates are low-value, solid, recalcitrant polymers. Innovations in catalyst design and reaction engineering are needed to overcome kinetic and thermodynamic limitations of plastics deconstruction. Either chemical and biological catalysts will need to act interfacially, where catalysts function at a solid surface, or polymers will need to be solubilized or processed to smaller intermediates to facilitate improved catalyst–substrate interaction. Overall, developing catalyst-driven technologies for plastics deconstruction and upcycling is critical to incentivize improved plastics reclamation and reduce the severe global burden of plastic waste.

28 EE - Advanced Manufacturing Office (EE-5A)↗
DOE OSTI2021

Liquid state properties of SEI components in dimethoxyethane

The solid-electrolyte interphase (SEI) layer is a critical constituent of battery technology, which incorporates the use of lithium metals. Since the formation of the SEI is difficult to avoid, the engineering and harnessing of the SEI are absolutely critical to advancing energy storage. One problem is that much fundamental information about SEI properties is lacking due to the difficulty in probing a chemically complex interfacial system. One such property that is currently unknown is the dissolution of the SEI. This process can have significant effects on the stability of the SEI, which is critical to battery performance but is difficult to probe experimentally. Here, we report the use of ab initio computational chemistry simulations to probe the solution state properties of SEI components LiF, Li 2 O, LiOH, and Li 2 CO 3 in order to study their dissolution and other solution-based characteristics. Ab initio molecular dynamics was used to study the solvation structures of the SEI with a combination of radial distribution functions, discrete solvation structure maps, and vibrational density of states, which allows for the determination of free energies. From the change in free energy of dissolution, we determined that LiOH is the most likely component to dissolve in the electrolyte followed by LiF, Li 2 CO 3 , and Li 2 O although none were favored thermodynamically. Furthermore, this indicates that dissolution is not probable, but Li 2 O would make the most stable SEI with regard to dissolution in the electrolyte.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

2023 roadmap for potassium-ion batteries

Abstract The heavy reliance of lithium-ion batteries (LIBs) has caused rising concerns on the sustainability of lithium and transition metal and the ethic issue around mining practice. Developing alternative energy storage technologies beyond lithium has become a prominent slice of global energy research portfolio. The alternative technologies play a vital role in shaping the future landscape of energy storage, from electrified mobility to the efficient utilization of renewable energies and further to large-scale stationary energy storage. Potassium-ion batteries (PIBs) are a promising alternative given its chemical and economic benefits, making a strong competitor to LIBs and sodium-ion batteries for different applications. However, many are unknown regarding potassium storage processes in materials and how it differs from lithium and sodium and understanding of solid–liquid interfacial chemistry is massively insufficient in PIBs. Therefore, there remain outstanding issues to advance the commercial prospects of the PIB technology. This Roadmap highlights the up-to-date scientific and technological advances and the insights into solving challenging issues to accelerate the development of PIBs. We hope this Roadmap aids the wider PIB research community and provides a cross-referencing to other beyond lithium energy storage technologies in the fast-pacing research landscape.

Xu, Yang (ORCID:0000000301776348)↗
DOE OSTI2022

Experimental Demonstration of the Thin-Film Liquid-Metal Jet as a Charge Stripper

For high-power heavy ion accelerators, the development of a suitable charge stripper, which can handle intense beams, is essential. This Letter describes the first experimental demonstration of a heavy ion liquid lithium charge stripper. A 10–20 μm thick liquid lithium jet flowing at >50 m/s was formed and confirmed stable when bombarded by various heavy ion beams, while increasing the charge state of the incoming beams to the desired charge state range. Finally, this demonstration proved the existing power limitation with the conventional strippers can be overcome by the liquid-metal stripper, opening completely new possibilities in high-power accelerator development.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

The promise of metal-halide-perovskite solar photovoltaics: A brief review

Solar photovoltaics (PVs) based on metal-halide perovskites (MHPs) have taken the renewable-energy world by storm. The excitement stems from the promise of a high-efficiency, low-cost, and low “carbon-footprint” new PV technology. Here, a brief overview of the important topics pertaining to MHPs, perovskite solar cells (PSCs) and perovskite solar modules (PSMs) is presented. The topics include: (1) PSC architectures, (2) MHPs, (3) synthesis and processing of MHP thin films, (4) MHP thin-film microstructures, (5) PSC functional layers, (6) interfacial engineering in PSCs, (7) PSC performance, (8) PSC stability, (9) PSMs, (10) lead toxicity, and (11) mechanical behavior and reliability. The significant challenges in the path toward commercialization of this burgeoning PV technology are also highlighted. Chief among them are scalability, stability, reliability, and safety, while achieving high efficiency, low cost, and low “carbon-footprint.” Furthermore, the promise of this new PV technology and the fascinating underlying science make it a worthwhile endeavor to address these challenges.

14 SOLAR ENERGY↗
DOE OSTI2025

Computational Modeling of Graphite Degradation due to Molten Salt Infiltration and Wear

Molten-salt reactors (MSRs) represent a promising next-generation reactor design, with graphite serving as a moderator and/or reflector in several designs. However, due to limited experimental data and operational experience, a technical understanding of the structural integrity of graphite in molten salt environments remains incomplete. This report presents a modeling-based evaluation of graphite degradation in MSR environments, focusing on the effects of salt infiltration in fuel salt-based designs and surface wear in pebble bed reactor designs. The objective of this study is to enhance understanding of the structural integrity challenges posed by these degradation mechanisms and to provide a framework for assessing graphite behavior in MSRs. The first part of the report investigates the phenomenon of molten salt infiltration into graphite. This infiltration occurs when molten salt permeates the interconnected pore structure of the graphite moderator, driven by factors such as pressure differentials and the physical properties of both the salt and graphite. The infiltration process is influenced by characteristics of the pore structure, viscosity of the molten salt, and the interfacial energies between the graphite, salt, and the atmosphere within the graphite pore. Utilizing a coupled multiphysics modeling approach with Grizzly software, the study evaluates the stress induced by internal heat sources due to infiltration, which can lead to structural concerns. This evaluation is crucial for understanding how infiltration affects the mechanical integrity of graphite components in MSRs. The study considers the Molten-Salt Reactor Experiment (MSRE) graphite stringer geometry due to the availability of relevant data. Through detailed finite element analysis, the study examines stress distributions at varying infiltration percentages, revealing that stress levels increase with higher amounts of infiltration. Rare-event simulations, using the parallel subset simulation (PSS) framework, further quantify the failure probabilities under input uncertainties, with a user-specified failure metric. The PSS framework also identifies critical input parameters that significantly affect the stress values, including infiltration amount, thermal conductivity, and power density. Additionally, considering realistic reactor scenarios, the analysis was performed to account for the combined effects of radiation and infiltration, and modeling strategies on how to analyze new reactor designs or new graphite grades are discussed. The second part of the report focuses on wear mechanisms in pebble bed-based MSRs. As graphite fuel pebbles interact with the graphite reflector block, wear can result in material loss and the formation of surface defects, which may act as stress concentrators. A similar multiphysics modeling framework is employed to assess the impact of wear on the structural integrity of graphite components. This study considers a generic fluoride-cooled high-temperature reactor (gFHR) design due to the availability of comprehensive data. Worst-case scenario dimensions of the reflector blocks were analyzed under thermal and radiation conditions. Subsequently, wear in the form of idealized pits and grooves is modeled on the inner surface of the graphite block, with the maximum stress from previous simulations. The simulations show that groove-type defects are more detrimental than pits, leading to higher stress concentrations. Considering worst-case simulation scenarios and experimental wear rates, it was determined that the formation of a surface defect critical enough to affect the stress may not be possible in a gFHR design. Overall, the findings of this research contribute to the development of robust modeling tools for predicting graphite behavior under various operational conditions in MSRs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗