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DOE OSTI2021

Bridging the Void: Halogen Bonding and Aromatic Interactions to Program Luminescence and Electronic Properties of π -Conjugated Materials in the Solid State

π-Conjugated materials are promising candidates for emerging organic optoelectronic devices empowered by molecular design. The unsolved challenges of predicting and controlling their packing as solids, central to their properties and performance, currently limits their practical application. As noncovalent interactions drive packing, control over such interactions are critical to bridging from chemical structure to functional properties. In molecular crystals, halogen bonding and interactions of aromatic rings have emerged as versatile tools for noncovalent control with tailored luminescence and electronic properties. Here, we describe how the interplay of these directional and tunable interactions can engineer properties, including stimuli-responsive behavior. Specifically, halogen bonding can provide robust designs for directing 2D molecular assembly, whereas the intentional interactions of aromatic rings can yield metastable, switchable packing modes, as well as programmed stacking between layers of chromophores. Examples, herein, demonstrate clear relationships between assembly by design and resulting solid-state properties, and strategies presented offer guidance for future designs of π-conjugated molecular materials using specific aromatic interactions and halogen bonding.

36 MATERIALS SCIENCE↗

NASA NTRS1996

Atomic Oxygen and Space Environment Effects on Aerospace Materials Flown with EOIM-3 Experiment

Polymer materials samples mounted on a passive carrier tray were flown aboard the STS-46 Atlantis shuttle as complement to the EOIM-3 (Evaluation of Oxygen Interaction with Materials) experiment to evaluate the effects of atomic oxygen on the materials and to measure the gaseous shuttle bay environment. The morphological changes of the samples produced by the atomic oxygen fluence of 2.07 x 10(exp 20) atoms/cm(exp 2) are being reported. The changes have been verified using Electron Spectroscopy for Chemical Analysis (ESCA), gravimetric measurement, microscopic observations and thermo-optical measurements. The samples, including Kapton, Delrin, epoxies, Beta Cloth, Chemglaze Z306, silver Teflon, silicone coatings, 3M tape and Uralane and Ultem, PEEK, Victrex (PES), Polyethersulfone and Polymethylpentene thermoplastic, have been characterized by their oxygen reaction efficiency on the basis of their erosion losses and the oxygen fluence. Those efficiencies have been compared to results from other experiments, when available. The efficiencies of the samples are all in the range of E-24 g/atom. The results indicate that the reaction efficiencies of the reported materials can be grouped in about three ranges of values. The least affected materials which have efficiencies varying from 1 to 10(exp 25) g/atom, include silicones, epoxies, Uralane and Teflon. A second group with efficiency from 10 to 45(exp 25) g/atom includes additional silicone coatings, the Chemglaze Z306 paint and Kapton. The third range from 50 to 75(exp 25) includes organic compound such as Pentene, Peek, Ultem, Sulfone and a 3M tape. A Delrin sample had the highest reaction efficiency of 179(exp 25) g/atom. Two samples, the aluminum Beta cloth X389-7 and the epoxy fiberglass G-11 nonflame retardant, showed a slight mass increase.

Scialdone, John J.↗

DOE OSTI2023

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↗

DOE OSTI2025

H 2 O and CO 2 Sorption in Ion-Exchange Sorbents: Distinct Interactions in Amine Versus Quaternary Ammonium Materials

This article examines how water (H₂O) and carbon dioxide (CO₂) interact with two classes of ion-exchange sorbents — a primary amine sorbent and a quaternary ammonium (QA⁺) sorbent — using calorimetry, thermal gravimetric analysis, gas analysis, and molecular modeling. Here, the QA⁺ sorbent exhibits stronger binding to both H₂O and CO₂ but also shows thermal stability limitations. Mixed-gas experiments reveal that humidity strongly influences CO₂ uptake and that moisture-driven sorbent regeneration enables cyclic moisture swing CO₂ capture, with implications for low-energy CO₂ separation from dilute gas streams.

36 MATERIALS SCIENCE↗

DOE OSTI2024

M3SF-24LL010302052-Comprehensive Analysis of Radionuclide Interaction with Hydrothermally Altered Repository Materials

This progress report (Level 3 Milestone Number M3SF-24LL010302052) summarizes research conducted at Lawrence Livermore National Laboratory (LLNL) within the Crystalline Work Package Number SF-24LL01030205. The research is focused on actinide and radionuclide sequestration in hydrothermally altered repository materials. In FY24, we completed a rigorous analysis of Se sorption to iron oxide phases using our L-SCIE sorption database. This effort explicitly accounts for surface titration behavior of oxide surfaces that was the subject of a recently published manuscript (Han et al., 2023). With this in mind, our Se sorption analysis now yields a more robust workflow for developing self-consistent surface complexation modeling approaches that can be adapted to specific SCM conceptual and numerical approaches (i.e. non-electrostatic, diffuse layer, triple layer models). In late FY24, we plan to publish the results of our comprehensive surface complexation modeling of Se(IV) and Se(VI) sorption to iron oxide mineral phases and provide a path forward to developing robust radionuclide sorption models for use in performance assessment. In FY24, we also submitted a manuscript summarizing our approach to integrating radionuclide sorption and coprecipitation phenomena and evaluation of radionuclide partitioning values across a range of radionuclides relevant to performance assessment. We demonstrated our approach in detail using Se sorption and coprecipitation with iron oxide minerals as a test case. This manuscript was recently accepted for publication in Applied Geochemistry (Balboni et al., Accepted). We also continued experiments to identify radionuclide interaction with hydrothermally altered crystalline repository and backfill materials. Recent research performed at Los Alamos National Laboratory (LANL) and Sandia National Laboratory (SNL) has provided key insights regarding the hydrothermal alteration behavior of bentonite backfill in the presence of repository materials (steel, concrete, etc.). We are now examining how mineral alteration affects retardation behavior of a suite of radionuclides of interest to repository performance assessment. These experiments also allow us to test the predictive ability of our component additivity approach to surface complexation and ion exchange. Our guiding hypothesis is that a robust surface complexation/ion exchange model and associated database, developed using our L-SCIE approach, can effectively predict changes in radionuclide sorption behavior resulting from the hydrothermal alteration of mineralogy in a repository near field. A short update of results to date is presented below.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

NASA NTRS1990

A user-friendly menu-driven language-free laser characteristics curves graphing program

In the selection of laser materials to be used as active sensors, it is essential to know how various factors of the specific material composition interact. Questions such as how does the rod size and frequency or absorption relate and how might this be affected by temperature variations must be answered before the materials are selected. A menu-driven language-free program was developed that would graph the interrelationship of many physical parameters of laser materials. This program reduced or removed the requirement that all users be competent in FORTRAN. A menu-driven language-free program was then developed that requires the use of a microcomputer to graph a two-dimensional display of data. The ability to graph more than one graph-line on the same chart was accomplished. The program is now generic in that it will take any data file whether in the data base or not. The program generates the format for the data read statement if it is not contained in the file header and the user does not know how to write them.

Klutz, Glenn↗

DOE OSTI2025

Analcime-wairakite formation during experimental cement-bentonite alteration at 200–300 °C

Engineered barrier system materials in nuclear waste repositories may undergo hydrothermal alteration in response to groundwater saturation and heating events over their long operational timescales. Hydrothermal interactions between engineered materials (e.g., bentonite buffers, cements, waste canister materials) and the host rock environment may drive alteration processes that affect the advantageous properties of some barrier materials. However, such alteration will also promote the formation of zeolites, hydrothermally formed minerals that may themselves act to isolate radionuclides. Understanding the environmental conditions that control radionuclide-sorbing properties of zeolites, such as Si/Al ratio or Na content, will be valuable for assessing the changing properties of engineered barrier materials in the case of an in situ heating event. Here, we present experimental work characterizing the formation of zeolites during hydrothermal interactions between generic clay and cement barrier materials, with a focus on the analcime-wairakite zeolite series, which has known radionuclide sorption and exchange properties. We present the results of hydrothermal experiments combining uncured ordinary Portland cement powder with steel and Wyoming bentonite in the presence of Opalinus clay and a synthesized Opalinus clay groundwater to simulate water-saturated conditions in an argillaceous rock repository. The experiments were conducted isothermally at 200 or 300 °C for 8 to 24 weeks. In contrast to analogous studies that did not include cement reactants, we observed the formation of analcime-group minerals in all experiments. The addition of cement resulted in lower Si/Al ratios in the zeolites compared to similar studies that did not include cement. The presence of cement as a reactant was interpreted to promote analcime formation at 200 °C. At 300 °C, we observed higher calcium and silica concentrations in the aqueous solutions as well as increased wairakite formation and decreased analcime formation compared to the experiments at 200 °C. These results show a fully realized analcime-wairakite solid solution that falls between Si/Al = 2 (ideal) and a trend of analcime minerals that have increasing Si/Al ratios with increasing Na/(Na+Ca). Our results show predictable relationships between the Si/Al ratio and the analcime-wairakite content under hydrothermal conditions and illustrate that repository material interactions may promote the formation of zeolites in the analcime-wairakite solid-solution series during heating events in the subsurface.

58 GEOSCIENCES↗

NASA NTRS1987

Oxygen interaction with space-power materials

Data from the space shuttle flights have established that many materials experience relatively rapid degradation when exposed to the low Earth orbit ambient atmosphere, which is predominately atomic oxygen. While much was learned from samples flown on the shuttle, laboratory simulations of the shuttle environment are necessary for a detailed understanding of the various interactions which contribute to the observed degradations. These laboratory experiments are particularly important for predicting the deterioration to be expected for materials aboard orbiting power systems, which will be exposed for long periods of time and could have components operating at very high temperatures. By using a mass spectrometer to synchronously detect molecules emitted from the surface as a result of amplitude modulated oxygen ion bombardment, quantum yields were obtained as a function of ion energy. A technique was developed to obtain preliminary yield data by slowly scanning the mass setting of the mass spectrometer; measurements were extended down to zero modulation frequency; yield data was obtained for the insulating materials (Nomex, Kevlar, and Teflon) used in the construction of electrodynamic tethers; a heated sample holder was constructed to investigate the effect of sample temperature on quantum yields; and the instrumentation was developed to observe the mass spectrometer signal as a function of time during and following bombardment of the sample by a brief (approximately 1 millisecond) pulse of ions.

Eck, T. G.↗

NASA NTRS1969

Space Materials Handbook, 3rd ed.

This edition is the result of an extensive revision and reworking of the second edition of the Space Materials Handbook along with the incorporation of entirely new subject matter coverage and new materials data. All of the most significant material, phenomena, properties, and principles covered in the original Handbook are presented and expanded in this revised and updated version. However, treatment of theoretical aspects has been condensed in order that more emphasis could be placed on the extensive new materials knowledge and data obtained from the design and successful launching of a wide variety of space systems. The handbook is organized into four parts, namely: space environment, effect of space environment on materials, materials in space, and biological interaction with spacecraft materials. Information on mechanical, physical, and chemical properties and characteristics is given for a wide variety of metallic and nonmetallic materials. The effects of natural and induced environments on materials are appraised. Materials categories include coverage of thermal control materials, optical materials, adhesives, organic structural materials, inorganic structural materials, electronic components and materials, materials for sealing applications, and lubrication materials. In addition, a comprehensive multiple citation index is incorporated which gives ready access to information on specific subject areas with regard to their locations within the Handbook.

John B Rittenhouse↗

DOE OSTI2025

Microwave-assisted catalytic conversion of waste biomass and plastic feedstocks via thermochemical routes

Microwave-assisted catalytic conversion of waste feedstocks to fuels and value-added chemicals shows incredible promise as an efficient pathway to support the U.S. Department of Energy’s vision toward strengthening the nation’s energy independence. Microwave-heated systems have the potential to outperform conventional technologies through energy-efficient heating and improved product selectivity. This chapter emphasizes microwave-assisted catalytic approaches for waste conversion, allowing maximum energy recovery and extraction of valuable chemicals from waste feedstock such as biomass and plastics while reducing undesired byproducts. A gap remains in understanding how microwaves interact with materials to enable rapid and selective heating, which is crucial for improving catalytic efficiency. This chapter attempts to address this knowledge gap by proposing mechanisms that explain the microwave-catalytic interactions for efficient conversion of biomass-plastic wastes. In addition, comparisons with conventional catalytic technologies as well as the potential for scale ups and future commercialization of microwave-catalytic waste conversion technologies are also discussed.

microwave-assisted catalytic conversion↗

DOE OSTI2024

Uncertainty quantification in multivariable regression for material property prediction with Bayesian neural networks

With the increased use of data-driven approaches and machine learning-based methods in material science, the importance of reliable uncertainty quantification (UQ) of the predicted variables for informed decision-making cannot be overstated. UQ in material property prediction poses unique challenges, including multi-scale and multi-physics nature of materials, intricate interactions between numerous factors, limited availability of large curated datasets, etc. In this work, we introduce a physics-informed Bayesian Neural Networks (BNNs) approach for UQ, which integrates knowledge from governing laws in materials to guide the models toward physically consistent predictions. To evaluate the approach, we present case studies for predicting the creep rupture life of steel alloys. Experimental validation with three datasets of creep tests demonstrates that this method produces point predictions and uncertainty estimations that are competitive or exceed the performance of conventional UQ methods such as Gaussian Process Regression. Additionally, we evaluate the suitability of employing UQ in an active learning scenario and report competitive performance. The most promising framework for creep life prediction is BNNs based on Markov Chain Monte Carlo approximation of the posterior distribution of network parameters, as it provided more reliable results in comparison to BNNs based on variational inference approximation or related NNs with probabilistic outputs.

36 MATERIALS SCIENCE↗

NASA NTRS1995

Point defect formation in optical materials expos ed to the space environment

Point defect formation associated with early stages of optical damage was observed unexpectedly in two, and possibly three, different optical materials subjected to short-duration space exposure. Three calcium fluoride, two lithium fluoride, and three magnesium fluoride samples were flown on Space Shuttle flight STS-46 as part of the Evaluation of Oxygen Interactions with Materials - Third Phase experiment. One each of the calcium and magnesium fluoride samples was held at a fixed temperature of 60 C during the space exposure, while the temperatures of the other samples were allowed to vary with the ambient temperature of the shuttle cargo bay. Pre-flight and post-flight optical absorption measurements were performed on all of the samples. With the possible exception of the magnesium fluoride samples, every sample clearly showed the formation of F-centers in that section of the sample that was exposed to the low earth orbit environment. Solar vacuum ultraviolet radiation is the most probable primary cause of the defect formation; however, the resulting surface metallization may be synergistically altered by the atomic oxygen environment.

Allen, J. L.↗

DOE OSTI2020

Attosecond light science and its application for probing quantum materials

In this paper, we review the development and application of coherent short wavelength light sources implemented using the high harmonic generation (HHG) process. The physics underlying HHG brought quantum physics into the domain of attosecond time-scales for the first time. Here, the observation and manipulation of electron dynamics on such short time-scales—a capability not conceived—of just a few decades ago—is becoming both more-and-more sophisticated and useful as a route to achieve exquisite control over short wavelength light. New experimental techniques are enabling HHG light sources to provide new insights into fundamental quantum interactions in materials, making it possible for the first time to capture the fastest charge, spin, photon and phonon interactions and to achieve diffraction-limited imaging at short wavelengths.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Interaction of Polymethyl Methacrylate with Boehmite-Filmed Aluminum Cladding Under Gamma Irradiation

This paper presents an overview of ongoing work to qualify the Advanced Test Reactor (ATR) driver fuel elements that have been affected by irradiation-degraded polymethyl methacrylate (PMMA) flux wands. Irradiation testing was performed on PMMA material in contact with aluminum clad material. The cladding was prefilmed with a boehmite oxide layer, an important feature of the ATR driver fuel. The effects on the boehmite layer due to gamma irradiation of the PMMA-aluminum clad system were investigated. PMMA embrittlement, followed by softening and degradation, occurred at high radiation levels. Adhesion between the cladding and irradiated PMMA was observed. Flow testing at prototypic ATR flow rates demonstrated the effective removal of the adhered material. Measurements of the boehmite layer thickness were performed, and Raman spectroscopy was utilized to detect the presence of boehmite in the irradiated PMMA material.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2026

A Permanently Porous Chalcogen-Bonded Organic Framework

The nature of connectivity between constituent atomic or molecular building blocks is fundamental in shaping the properties and functionality of materials. The extrapolation of emergent interatomic interactions to enable functional materials has driven transformative technological advancements. However, the bonding interactions used in material design have been largely static since the emergence of dynamic covalent chemistry ~30 years ago. Here we demonstrate that non-covalent chalcogen bonding (Ch-bonding) is a distinct mode of interatomic connectivity for constructing functional materials by design. This is established by leveraging self-complementary assembly of 1,2,5-telluradiazole moieties to construct a honeycomb-type permanently porous Ch-bonded organic framework, assembled and stabilized solely through non-covalent Te...N contacts. Empirical and computational studies of electronic structure, structural healing and lattice dynamics highlight the pi-type electronic communication, controlled assembly and modulated lattice dynamics in Trip3Tez-I arising directly from the unique nature of the Te...N Ch-bonding that holds substantial implications for next generation crystalline semiconductors. In addition to introducing a distinct class of permanently porous frameworks, this work establishes Ch-bonding as a programmable molecular tool for constructing functional materials with distinct properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Sample Preparation and Experimental Design for In Situ Multi-Beam Transmission Electron Microscopy Irradiation Experiments

We discuss the need to understand materials exposed to overlapping extreme environments such as high temperature, radiation, or mechanical stress. When these stressors are combined there may be synergistic effects that enable unique microstructural evolution mechanisms to activate. Understanding of these mechanisms is necessary for the input and refinement of predictive models and critical for engineering of next generation materials. The basic physics and underlying mechanisms require advanced tools to be investigated. The in situ ion irradiation transmission electron microscope (I 3 TEM) is designed to explore these principles. To quantitatively probe the complex dynamic interactions in materials, careful preparation of samples and consideration of experimental design is required. Particular handling or preparation of samples can easily introduce damage or features that obfuscate the measurements. There is no one correct way to prepare a sample; however, many mistakes can be made. The most common errors and things to consider are highlighted within. The I 3 TEM has many adjustable variables and a large potential experimental space, therefore it is best to design experiments with a specific scientific question or questions in mind. Experiments have been performed on large number of sample geometries, material classes, and with many irradiation conditions. The following are a subset of examples that demonstrate unique in situ capabilities utilizing the I 3 TEM. Au nanoparticles prepared by drop casting have been used to investigate the effects of single ion strikes. Au thin films have been used in studies on the effects of multibeam irradiation on microstructure evolution. Zr films have been exposed to irradiation and mechanical tension to examine creep. Ag nanopillars were subjected to simultaneous high temperature, mechanical compression, and ion irradiation to study irradiation induced creep as well. These results impact fields including: structural materials, nuclear energy, energy storage, catalysis, and microelectronics in space environments.

47 OTHER INSTRUMENTATION↗

NASA NTRS1994

Evidence signaling the start of enhanced counterjet flow in the symbiotic system R AquarII

The velocity struture of strong far-UV emission lines observed in the symbiotic variable R Aqr suggests the start of new jet activity which will probably culminate in the appearance of a series of intense nebular emission knots within a decade. This is indicated by a systematic redward wavelength drift of emission lines, which we have followed with the International Ultraviolet Explorer (IUE) since the discovery of the brilliant northeast jet emission knots more than 10 years ago. The C IV wavelengths 1548, 1550 resonance lines, which previously showed a prominent blue asymmetric wing that extended to velocities in excess -200 km/s, exhibit red wing asymmetry that extends to speeds of approximately +200 km/s in late 1992. The C IV line profile structure is consistent with the model proposed by Solf (1993), who explains the appearance of the northeast jet knots in terms of a approximately 300-500 km/s collimated wind that collides with slower moving material expelled earlier in a nova outburst that occurred approximately 190 yr ago. Based upon these high-resolution UV spectra, similar emission structues should appear southwest of the central star when the counterwind (or stream) interacts with material in the southwest inner nebula. The apparent change in direction of flow could result from a precessing accretion disk that alters the projection angle of collimated flow from the disk poles. The direction of the collimated wind may be related to the binary orbit, because the velocity shifts associated with emission lines formed in the flow change direction on a timescale which is comparable to the binary period.

Michalitsianos, A. G.↗

NASA NTRS2000

International Test Program for Synergistic Atomic Oxygen and VUV Exposure of Spacecraft Materials

Spacecraft in low Earth orbit (LEO) are subject to degradation in thermal and optical performance of components and materials through interaction with atomic oxygen and vacuum ultraviolet radiation which are predominant in LEO. Due to the importance of LEO durability and performance to manufacturers and users, an international test program for assessing the durability of spacecraft materials and components was initiated. Initial tests consisted of exposure of samples representing a variety of thermal control paints and multilayer insulation materials that have been used in space. Materials donated from various international sources were tested alongside a material whose performance is well known such as Teflon FEP or Kapton H for multilayer insulation, or Z-93-P for white thermal control paints. The optical, thermal or mass loss data generated during the test was then provided to the participating material supplier. Data was not published unless the participant donating the material consented to publication. This paper presents a description of the types of tests and facilities that have been used for the test program as well as some examples of data that have been generated. The test program is intended to give spacecraft builders and users a better understanding of degradation processes and effects to enable improved prediction of spacecraft performance.

Rutledge, Sharon↗