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At least 37 records · Page 2

Electrochemical, Polarization, and Crevice Corrosion Testing of Inconel X750: A Supplement to the Environmental Control and Life Support System Sustaining Metal Materials Compatibility Study

In previous studies, electrochemical test results were experimentally acquired and then presented for several noble alloys in two specific solutions representative of waste liquids generated or present within the Environmental Control and Life Support System (ECLSS) aboard the International Space Station (ISS). Subsequently, another metal candidate, Inconel X750, has been submitted and was subjected to the same test routines in the same solutions and evaluated with the same statistical/analytical methodologies as those utilized in the earlier studies. Previous studies included three titanium grades, (Commercially Pure, 6Al-4V alloy, and 6Al-4V Low Interstitial alloy), two nickel-chromium alloys (Inconel® 625 and Hastelloy® C276), one high tier stainless steel (Cronidur® 30), and a nickel-titanium alloy (Nitinol 60). Thus far, all candidate alloys have exhibited excellent corrosion protection and galvanic compatibility attributes and have been deemed qualified materials for application within the ECLSS facility. Inconel X750 now joins that group. The titanium alloys gave the best results of all the metal candidates by demonstrating superior nobility and galvanic protection properties. It is worth noting that the corrosion performance properties for the three titanium alloys were essentially indistinguishable. As such and for expediency, this study and all future evaluations will refer only to the comparative properties already documented for Titanium 6Al-4V as this alloy is representative of all three alloys and considered to be more mainstream. Now the measured corrosion properties for Inconel X750 were very similar to those determined previously for Inconel 625 and Hastelloy C276 which were also determined to be very high performers. For the current effort, the results have clearly shown that Inconel X750 possesses exceptional anti-corrosion attributes comparable to metals in the highest tier of the galvanic series. Overall, one can conclude that Inconel X750 is quite noble, highly corrosion resistant and galvanically compatible with the other metal groups from both an electrochemical perspective and a long-term exposure scenario. This was clearly demonstrated after utilizing the same techniques as those applied in previous studies which included linear, Tafel and cyclic polarization, galvanic coupling with each of the other metal candidates, and pitting/crevicing assessments after one full year of immersion in the subject test solutions. Attributes defining the nobility and anti-corrosion capabilities for X750 appear to be on par with all the other candidates thus far and this alloy can now be classified as ‘excellent’ exhibiting very high resistance toward general, localized, and galvanic corrosion in the subject test media.

Lee, R. E.

An Integrated Electrochemical Approach to the Precision Synthesis of Sustainable Catalyst Materials

There is a pressing need to replace critical materials such as platinum group elements (PGE) in applications related to energy. This work responds to the need for fundamental principles of materials design to replace these metals by addressing a gap in the understanding of how to precisely control the surface structure of nanoscale materials. Electrochemical nanomaterials synthesis, such as techniques developed in the PI’s research group, expands the toolbox of available synthetic handles to include both electrochemical and chemical parameters, providing access to control over synthetic conditions in ways that are not possible in purely chemical nanoparticle growth. However, electrochemical materials synthesis (electrodeposition) is inherently serial, limiting throughput and preventing widespread implementation. Initial efforts in the short period of this award resulted in an innovative, high throughput, parallel approach to synthetic discovery for the electrodeposition of shaped metal nanoparticles that overcomes this limitation. Looking ahead, this work establishes an important capability that will enable researchers to push boundaries in the shape control of nanoparticles composed of non-PGE such as copper, iron, nickel, or cobalt.

36 MATERIALS SCIENCE

Machine Learning-Based Process Control for Injection Molding of Recycled Polypropylene

The increased interest in artificial intelligence in manufacturing has driven the adoption of machine learning to optimize processes and improve efficiency. A key challenge in injection molding is the variability of recycled materials, which affects part quality and processing stability. This study presents a novel closed-loop process control approach for injection molding, leveraging machine learning to adaptively predict processing inputs and quality outcomes. The methodology was tested on five blends of recycled polypropylene (rPP), using artificial neural networks (ANNs), linear regression, and polynomial regression to model the relationships between material properties and process parameters. The dataset was split 80/20 into training and testing sets. The ANN model was implemented using TensorFlow and Keras, with six hidden layers of 32 neurons per layer, ReLU activation, and an Adam optimizer. Empirical tuning and early stopping were used to optimize performance and prevent overfitting. Predictions were evaluated based on mean absolute error (MAE), mean squared error (MSE), and percentage error. The results showed that yield stress, ultimate elongation, and part weight were accurately predicted within a 5% error for linear and polynomial regression models and within a 10% error for the ANN. However, modulus predictions were less reliable, with errors of ~11% for ANN and linear regression and ~40% for polynomial regression, reflecting the inherent variability of this property in rPP blends. Predictions of processing inputs had errors ranging from 3% to 25%, depending on the model and response variable. No single modeling approach was consistently superior across all responses, highlighting the complexity of the relationship between material properties, process parameters, and quality metrics. Overall, the work demonstrates that closed-loop process control, powered by machine learning, can effectively predict key quality parameters in injection molding of recycled materials. The proposed approach can improve process stability and material utilization, facilitating increased adoption of sustainable materials.

Krantz, Joshua

Wire Arc Additive Manufacturing of Lightweight High Pressure Die Casting Tooling

Oak Ridge National Laboratory (ORNL) and Mercury Marine partnered to develop and test methods for additively manufactured tooling for aluminum die casting applications under CRADA agreement NFE-20-08193. Tooling is the largest capital expense for high production casting projects. The lead time for tooling is often measured in months with a typical project taking 9-12 months to realize Production Part Approval Process (PPAP) ready die cast samples. This project demonstrated the technical viability of rapidly produced steel components for high pressure die casting tooling via Wire Arc Additive Manufacturing (WAAM). A 410 stainless steel tool was redesigned and optimized with conformal cooling channels and additively manufactured. The finished tool was tested and used to produce over 4000 parts, which well surpassed expectations. A secondary objective was to evaluate the durability of multi-material additively manufactured (AM) components with conformal cooling. A large multi-material tool (H13 and 410SSNiMo) was manufactured using the same methods showing potential reductions in used material and cost. However, the H13 section sustained material cracking. Further analysis showed that the potential cause was the CTE mismatch of the two materials at higher temperatures. It is also suggested that the material mix can be used if the steel processing temperature does not exceed 600 ̊C.This project has shown high potential for using the WAAM technology for creating AM parts for aluminum dies casting. However, the multi-material approach requires extended study and tests.

99 GENERAL AND MISCELLANEOUS

Wire Arc Additive Manufacturing of Lightweight High Pressure Die Casting Tooling

Oak Ridge National Laboratory (ORNL) and Mercury Marine partnered to develop and test methods for additively manufactured tooling for aluminum die casting applications under CRADA agreement NFE- 20-08193. Tooling is the largest capital expense for high production casting projects. The lead time for tooling is often measured in months with a typical project taking 9-12 months to realize Production Part Approval Process (PPAP) ready die cast samples. This project demonstrated the technical viability of rapidly produced steel components for high pressure die casting tooling via Wire Arc Additive Manufacturing (WAAM). A 410 stainless steel tool was redesigned and optimized with conformal cooling channels and additively manufactured. The finished tool was tested and used to produce over 4000 parts, which well surpassed expectations. A secondary objective was to evaluate the durability of multi-material additively manufactured (AM) components with conformal cooling. A large multi-material tool (H13 and 410SSNiMo) was manufactured using the same methods showing potential reductions in used material and cost. However, the H13 section sustained material cracking. Further analysis showed that the potential cause was the CTE mismatch of the two materials at higher temperatures. It is also suggested that the material mix can be used if the steel processing temperature does not exceed 600 ˚C. This project has shown high potential for using the WAAM technology for creating AM parts for aluminum dies casting. However, the multi-material approach requires extended study and tests.

36 MATERIALS SCIENCE

Language models for materials discovery and sustainability: Progress, challenges, and opportunities

Significant advancements have been made in one of the most critical branches of artificial intelligence: natural language processing (NLP). These advancements are exemplified by the remarkable success of OpenAI’s GPT-3.5/4 and the recent release of GPT-4.5, which have sparked a global surge of interest akin to an NLP gold rush. Here, in this article, we offer our perspective on the development and application of NLP and large language models (LLMs) in materials science. We begin by presenting an overview of recent advancements in NLP within the broader scientific landscape, with a particular focus on their relevance to materials science. Next, we examine how NLP can facilitate the understanding and design of novel materials and its potential integration with other methodologies. To highlight key challenges and opportunities, we delve into three specific topics: (i) the limitations of LLMs and their implications for materials science applications, (ii) the creation of a fully automated materials discovery pipeline, and (iii) the potential of GPT-like tools to synthesize existing knowledge and aid in the design of sustainable materials.

36 MATERIALS SCIENCE

Atomistic‐Level Effects of Noncovalent Interactions and Crystalline Packing for Organic Material Structural Integrity upon Exposure to Gamma Radiation

Developing an atomistic understanding of ionizing radiation induced changes to organic materials is necessary for intentional design of greener and more sustainable materials for radiation shielding and detection. Cocrystals are promising for these purposes, but a detailed understanding of how the specific intermolecular interactions within the lattice upon exposure to radiation affect the structural stability of the organic crystalline material is unknown. This study evaluates atomistic-level effects of γ radiation on both single- and multicomponent organic crystalline materials and how specific noncovalent interactions and packing within the crystalline lattice enhance structural stability. Dose studies were performed on all crystalline systems and evaluated via experimental and computational methods. Changes in crystallinity were evaluated by p-XRD and free radical formation was analyzed via EPR spectroscopy. Type of intermolecular interactions and packing within the crystal lattice was delineated and related to the specific free radical species formed and the structural integrity of each material. Periodic DFT and HOMO-LUMO surface mapping calculations provided atomistic-level identifications of the most probable sites for the radicals formed upon exposure to γ radiation and relate intermolecular interactions and molecular packing within the crystalline lattice to experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Thermal Protection System Technology Maturation and Sustainment in Support of In-situ Science Missions: HEEET and PICA

Among the challenges faced by the Entry Descent and Landing (EDL) community have been: the lack of a matured forebody heatshield thermal protection system (TPS) capable of meeting the demanding entry environments for the high priority in-situ science missions identified in the decadal survey at Venus, Saturn and the Ice Giants, and the continued sustainment of thermal protection systems/materials. In response to the identified shortfall in TPS technologies capable of extreme entry environments NASA's Space Technology Mission Directorate (STMD) and Science Mission Directorate (SMD) initiated the Heatshield for Extreme Entry Environment Technology (HEEET) project which has matured a 3D-Woven TPS to Technology Readiness Level 6 and which is ready for infusion into these high priority missions. During the development of HEEET long term sustainability was a key consideration. However existing TPS also continue to face sustainability issues. Phenolic Impregnated Carbon Ablator (PICA) has been/is being utilized by many SMD Missions (Stardust, Mars Science Laboratory, OSIRIS-Rex, Mars 2020, Dragonfly) and is under consideration for others including Mars Sample Return, so maintaining PICA for the long term is a priority for NASA. This presentation will discuss raw material sustainability challenges faced by PICA and the efforts by NASA to work with Fiber Materials Inc (FMI) to resolve these challenges with a more sustainable supply chain. In addition, NASA is working with FMI to increase the manufacturing scale for single piece PICA heatshields and to expand the aerothermal performance envelop maturing PICA for larger sized heatshield and more aggressive entry environments. This presentation will also identify challenges and limitations with these systems, particularly around understanding failure modes in these materials and systems and how understanding these may allow use of these systems in environments that are difficult to achieve in ground based testing.

Heatshield for Extreme Entry Environment Technolog

Thermal Protection System Technology Maturation and Sustainment in Support of In Situ Science Missions: HEEET and PICA

Challenges faced by the Entry Descent and Landing (EDL) community include the lack of a matured forebody heatshield thermal protection system (TPS) capable of meeting the demanding entry environments for the high priority in-situ science missions identified in the decadal survey at Venus, Saturn and the Ice Giants, and the continued sustainment of thermal protection systems/materials. In response to the identified shortfall in TPS technologies capable of extreme entry environments NASA's Space Technology Mission Directorate (STMD) and Science Mission Directorate (SMD) initiated the Heatshield for Extreme Entry Environment Technology (HEEET) project which has matured a 3D-Woven TPS to Technology Readiness Level 6 and which is ready for infusion into these high priority missions. During the development of HEEET long term sustainability was a key consideration. However existing TPS also continue to face sustainability issues. Phenolic Impregnated Carbon Ablator (PICA) has been/is being utilized by many SMD Missions (Stardust, Mars Science Laboratory, OSIRIS-Rex, Mars 2020, Dragonfly) and is under consideration for others including Mars Sample Return, so maintaining PICA for the long term is a priority for NASA. This presentation will discuss raw material sustainability challenges faced by PICA and the efforts by NASA to work with Fiber Materials Inc (FMI) to resolve these challenges with a more sustainable supply chain. In addition, NASA is working with FMI to increase the manufacturing scale for single piece PICA heatshields and to expand the aerothermal performance envelop maturing PICA for larger sized heatshield and more aggressive entry environments. This presentation will also identify challenges and limitations with these systems, particularly around understanding failure modes in these materials and systems and how understanding these may allow use of these systems in environments that are difficult to achieve in ground based testing

Phenolic Impregnated Carbon Ablator (PICA)

Cracking the code of multi-layer films to promote circularity in single-use plastic packaging

Multi-layer film packaging (MLF) revolutionized food preservation by combining diverse material layers to optimize barrier properties, mechanical strength, and shelf-life. These materials are essential for transporting perishables across various climates and allow for access to fresh goods in “food deserts”, but they pose significant recycling challenges due to their structural complexity. This perspective examines key structure-property relationships governing barrier performance and highlights innovations in material design. We explore how machine learning can predict performance metrics and propose recyclable alternatives, integrating data-driven approaches with material science insights. By challenging the status quo of MLF design, we advocate for circularity in food packaging, inspiring innovation at the intersection of sustainability, material science, and artificial intelligence.

36 MATERIALS SCIENCE

Repurposing Post-Consumer Polyethylene to Access Cross-Linked Polyethylene with Reprocessabilty, Recyclability, and Tunable Properties

Polyethylene (PE) is the most widely produced plastic but accumulation and resistance to degradation has significantly contributed to the plastic waste crisis. Upcycling has presented promising solutions to transform PE waste into value-added products. In this study, mixed post-consumer PE was successfully repurposed into reprocessable and chemically recyclable cross-linked polyethylene (XLPE). This process involved converting PE into telechelic oligomers, followed by repolymerization using a hybrid cross-linking system consisting of a dynamic cross-linker 2,4,6-triethoxy-1,3,5-triazine (TETA) and non-dynamic cross-linker tris(6-isocyanatohexyl)isocyanurate (Tri-HDI). In the resulting XLPE, TETA facilitated iterative reprocessing with minimal property degradation across cycles, whereas Tri-HDI helped preserve functional performance throughout service life. Compared to PE, XLPE exhibited enhanced mechanical properties, reduced creep deformation under application-relevant temperatures, and high temperature structural stability. Notably, copolymerizing PE oligomers with commercial macrodiols was employed to create composite XLPEs, enabling tuning material properties. After use, XLPE can be efficiently and selectively depolymerized under mild conditions, even when mixed with commercial insulator cables. This depolymerization allows for the recovery of the constituent building blocks, enabling purification and subsequent repolymerization for reuse. This approach demonstrates the potential of repurposing plastic waste into sustainable materials and fostering the development of a circular economy.

INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMI

Copper-containing layered oxide cathodes for sodium-ion batteries

Layered transition metal oxides are among the most promising cathode materials for sodium-ion batteries due to their high theoretical capacity, structural tunability, and cost-effectiveness. However, conventional Ni- and Co-based layered oxides are hindered by high raw material costs, limited elemental abundance, and phase instability during electrochemical cycling. Recently, copper has emerged as an attractive alternative transition metal, offering significant advantages in terms of redox activity, structural stabilization, voltage regulation, and rate performance. Unlike Ni and Co, Cu can facilitate unique redox mechanisms and enable more sustainable material design. This review systematically summarizes recent progress on Cu-containing layered sodium oxides, with emphasis on their structural characteristics, electrochemical behavior, and the critical roles that Cu plays within the host lattice. The insights provided herein aim to highlight the potential of Cu-substituted or Cu-containing layered oxides as a viable pathway toward high-performance and resource-accessible SIB cathodes for future energy storage applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Counterintuitive Compatibilization of Poly(-Valerolactone) and Poly(L-Lactic Acid) by Statistical Copolymers toward Compostable and Recyclable Packaging

Poly(δ-valerolactone) (PVL) and poly(l-lactic acid) (PLLA) are bioderivable, compostable, and chemically recyclable plastics with synergistic properties for addressing plastic waste accumulation in receiving environments. Though recyclable-by-design polymers often fall short of competing with incumbent materials, blending affords a means to leverage individual component strengths toward ideal tunable properties. Polymer blends are often immiscible, but a range of methodologies are available to promote mixing. Here, we report on the compatibilization of 9 immiscible PVL and PLLA blends with three different compatibilization agents: thermoplastic starch, synthesized PVL-co-PLLA statistical copolymers (SCPs), and synthesized PVL-b-PLLA block-type copolymers. Resulting degrees of compatibilization are observed through scanning electron microscopy, corroborated by thermal and mechanical analyses monitoring performance as a function of microdomain size. Small-angle and wide-angle X-ray scattering experiments are conducted to observe the influence of compatibilizers on individual crystalline phases to further elucidate material behavior. Molecular dynamics simulations provide key insights into the interfacial interactions between homopolymers and compatibilizers. Finally, a suite of end-of-life avenues is established by biodegradation in industrial composting conditions, chemical recycling by deconstruction to hydroxymethyl esters, and direct chemical depolymerization to lactone precursors in mixed feed. Overall, we highlight several promising blends and the counterintuitive SCP compatibilization phenomenon toward high-performance, sustainable materials.

Compatibilization, copolymer compatibilizer, bio-b

Leveraging Natural Language Processing and Generative Models in Molecular Chemistry: Property Prediction and Novel Compound Generation

The accurate prediction of molecular properties is important for the rational design and the advancement of green chemistry and sustainable materials research. However, the predictive power of traditional computational chemistry methods is limited due to computational restrictions. Here, in this study, we examine an alternative approach to the accurate prediction of properties of organic compounds: natural language processing (NLP)-based molecular embedding. Using viscosity, partition coefficient (log P), and enthalpy of vaporization as test properties through a survey of comprehensive datasets comprising 5695 data points for viscosity, 25 870 data points for log P, and 2296 data points for enthalpy of vaporization. These are important properties for the design of greener, safer, and sustainable chemical processes. Models were trained using NLP methods such as Mol2vec and fine-tuned ChemBERTa, and results were compared with traditional input featurization techniques such as Morgan fingerprints and quantum chemistry derived sigma profiles and DFT features. Among the various machine learning models, Mol2vec demonstrated superior predictive capabilities, achieving the highest correlation coefficient (R 2 = 0.945) and lowest RMSE (0.106 mPa s) for viscosity, as well as high accuracy for log P and enthalpy of vaporization predictions. These findings establish the Mol2vec featurization technique, graph-convolutional neural networks (GCNN), and fine-tuned ChemBERTa model as powerful tools for predictive modeling of organic compounds properties, offering a significant improvement over previously used featurization techniques and opening up strategies for very-high-throughput computational screening. Finally, we integrated ML models with hybrid language-model-based generative adversarial networks (LM-GAN) to generate novel molecular sequences with desirable properties for different research applications. The ability to computationally design solvents with lower viscosity, lower log P, and lower enthalpy of vaporization offers a data-driven route to accelerating the discovery of sustainable alternatives to traditionally toxic solvents.

ChemBERTa

Alizarin Multilayers Adsorbed onto Glassy Carbon Electrodes for Electrochemical Sequestration of Manganese, Sodium, and Lithium Cations

The development of efficient methods for metal ion recovery and water remediation is critical for addressing the nation’s urgent need for secure domestic supply chains, overcoming critical materials challenges, and ensuring resilient manufacturing. Here, we present a novel approach for synthesizing stable Alizarin (Alz, 1,2-dihydroxy anthraquinone) multilayers on glassy carbon electrodes (GCEs) for electrochemical sequestration of manganese, sodium, and lithium cations. Alz-GCEs exhibit negatively shifted reduction potentials, indicating strong interactions between Alz and metal cations through metal-coupled electron transfer (MCET) mechanisms. The cation binding interactions and redox behavior of these electrodes were investigated using cyclic voltammetry (CV) and density functional theory (DFT) calculations. Our results demonstrate that Alz forms multilayer structures on GCEs with redox properties that are modulated by the presence of metal cations in the electrolyte. DFT calculations provide insights into the electrochemical mechanism, indicating both stepwise and concerted pathways for metal binding. The findings highlight the potential of Alz-GCEs for efficient and selective metal ion capture, which could be useful for developing sustainable materials for critical metal recovery and water remediation. This work suggests that redox-mediated organic adlayers are promising candidates for advancing electrochemical separation technologies of metal ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Hemicellulose Modulates Nanoscale Lignin Architecture in Synthetic Plant Cell Walls

Cellulose, hemicellulose, and lignin─the most abundant biopolymers on Earth─compose the structural matrix of plant biomass, providing renewable resources critical to bioenergy and sustainable materials. Despite their importance, the nanoscale mechanochemical processes underlying lignocellulose assembly during plant secondary cell wall formation remain poorly understood, hindering advancements in biomass conversion technologies. Here, in this study, we synthesize a biomimetic model system comprising cellulose–hemicellulose nanofibrils (CHN) to examine guaiacyl lignin polymerization in a physiologically relevant context. Using advanced nanocharacterization─scattering-type scanning near-field optical microscopy (s-SNOM) with infrared nanospectroscopy coupled to solid-state nuclear magnetic resonance (NMR)─we reveal that hemicellulose presence considerably modulates lignin deposition and alters its interunit bond distribution. Specifically, hemicellulose-rich environments dramatically reduce lignin deposition by approximately 50% and yield highly condensed lignin structures characterized by severely reduced β–O–4′ linkages (<2%) and suppressed β–β′ linkages. Conversely, cellulose-alone scaffolds support notably higher β–O–4′ content (∼10%), resulting in a more uniform nanoscale lignin coating. Our work helps explain how accessible hemicellulose sites, both sterically and chemically, direct radical coupling during lignification, fundamentally reshaping lignin’s nanoscale architecture. These findings deepen our mechanistic understanding of plant cell wall biosynthesis and inform strategies aimed at enhancing biomass deconstruction efficiency for sustainable bioenergy applications.

NMR

Hybrid biological-chemical strategy for converting polyethylene into a recyclable plastic monomer using engineered Corynebacterium glutamicum

Converting polyethylene (PE) into valuable materials, particularly ones that are better for the environment than the incumbent plastics, not only helps mitigate environmental issues caused by plastic waste but also alleviates the long-standing problem of microbial fermentation competing with food supplies. However, the inherent robustness of PE due to its strong carbon-carbon bonds and high molecular weight necessitates harsh decomposition conditions, resulting in diverse decomposition outcomes that present significant challenges for downstream applications, especially for bioconversion. In this study, we demonstrate a hybrid biological-chemical conversion process for PE, converting its decomposition products, namely short-chain diacids, into a monomer, β-keto-δ-lactone (BKDL), for highly recyclable polydiketoenimine plastics using engineered Corynebacterium glutamicum. Since BKDL synthesis requires a substantial supply of malonyl-CoA, we employed an alternative biosynthesis pathway that leverages C. glutamicum's natural proficiency in amino acid production. We optimized this pathway in vivo by minimizing carbon loss to CO2 and byproducts, improving the transporter system, and maximizing co-factor regeneration. Furthermore, we co-optimized the PE deconstruction process to produce predominantly C4 to C6 diacids and integrated three catabolic pathways into the engineered strain to enhance diacid utilization, maximizing the carbon conversion from PE. Finally, an engineered polyketide synthase was introduced into C. glutamicum to enable BKDL synthesis. This work demonstrates the potential of a chemo-biological hybrid strategy for recycling plastic waste, highlighting its promise in addressing environmental challenges and promoting sustainable materials.

Zhan, Chunjun