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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

HIGH-LOW FIDELITY THERMAL HYDRAULIC COUPLING USING AI/MACHINE LEARNING ALGORITHMS

The primary goal of the US Department of Energy (DOE) office of Nuclear Energy Integrated Energy Systems (IES) program is to develop the tools and framework for coupling multi-scale and multi-physical thermal and electrical energy usage and storage systems. High- and low-fidelity (high–low) coupling is a key feature of multi-scale, multi-component systems and has been an important focus of research in the nuclear energy community for the past two decades. An essential feature of demonstrating the capability to couple high-fidelity and low-fidelity systems for real-time applications are surrogate/reduced order models (ROM). For the purposes of this study, surrogate models are essentially Blackbox models, typically developed using supervised Machine learning (ML) algorithms. The surrogate models can be used to mimic the response of high-fidelity models to represent large historical datasets and coupled with more general low-fidelity system models distributed as Functional Mock-up Interface (FMI) or Functional Mock-up Units (FMU) modules. The example is demonstrated with Spallation Neutron Source (SNS) First Target Station flow loop data. The flow loop is a liquid mercury loop with a pump, piping, heat exchange, and internal heat generation in the target window. This work elucidates some of the potential benefits and future needs of developing tools for high–low system coupling of energy systems.

Williams, Wesley↗
DOE OSTI2016

Synergetic Interactions between Uranium, Humic Acid, Silica Colloids and SRS Sediments at Variable pH - 16524

The Savannah River Site (SRS) was constructed during the 1950's and became one of the major producers of plutonium for the United States during the Cold War. During its production life, the F/H Area Seepage Basins received approximately 1.8 billion gallons of acidic waste containing radionuclides and dissolved heavy metals. This led to the creation of a highly contaminated groundwater plume with uranium (VI) as a key contaminant of concern within the plume. Now, as a designated hazardous waste management facility, the main activities taking place at the site are nuclear storage and remediation of contaminated soil and groundwater from radionuclides. Humic substances (HS) are major components of soil organic matter having the ability to influence migration behavior and fate of heavy metals and are being investigated for potential use in environmental remediation at SRS. Essentially, HS are polyfunctional organic macromolecules formed by the chemo-microbiological decomposition of biomass or dead organic matter. HS are able to interact with both metal ions and organic compounds based on solubility. Humic acid (HA) represents the fraction of HS soluble at pH greater than 3.5. HA carries a large number of functional groups, provides an important function in ion exchange and is a metal complexing ligand with a high complexation capacity. Silica is the term applied to solid forms with the stoichiometric composition of SiO{sub 2}. The colloidal silica used in this work is amorphous and non-porous in suspension; silica's net surface charge for pH values higher than 3 is negative, due to the isoelectric point being 1.5 - 2.5. Humic acid has been previously used in remediation techniques and silica is found naturally in the soil. This investigation studied the synergistic interactions between four key components: U(VI), humic acid (HA), colloidal silica and SRS sediment under varying pH conditions ranging from 3 to 8. Multi-component batch systems were constructed to effectively analyze the removal of U(VI). The batches were pH adjusted, left to equilibrate for a minimum of 48 hours on a shaker, and then centrifuged. A set of samples, filtered to remove any colloids in suspension, and a set of unfiltered samples were analyzed. For the samples at acidic pH, the uranyl cation is the dominant species; with increasing pH, the mononuclear and polynuclear hydrolyzed uranyl ions become dominant based on speciation modeling. In filtered samples, uranium removal is highest at low pH with the negatively charged moieties of HA readily binding to the uranyl cation. Percent removal of U(VI) steadily decreased with an increase in pH and then remained comparable at a neutral/alkaline pH with the change in uranyl speciation. The percentage of colloidal silica removal was observed to be approximately 80% for both sediment- and non-sediment-bearing samples. As the pH increased, the silica removal in the non-sediment set showed a slight decrease and was in the range of 70% - 75%. Uranium removal in the unfiltered samples showed similar trends as compared to the filtered samples; however, the removal of uranium in the unfiltered samples was slightly lower compared to the filtered samples. Colloidal silica removal in non-sediment-bearing batches showed a decline with increasing pH, from 90% to 50%; conversely, the silica removal remained constant for the sediment-bearing batches at approximately 60%. Colloidal silica does not seem to have a significant effect on the removal of U(VI) before filtration due to U(VI) bound to colloidal silica remaining in suspension. The presence of humic acid, silica colloids, and SRS sediment was shown to synergistically effect the removal of U(VI). (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Ultra-high temperature carbide foams and methods of fabricating the same

Ultra-high temperature carbide (UHTC) foams and methods of fabricating and using the same are provided. The UHTC foams are produced in a three-step process, including UHTC slurry preparation, freeze-drying, and spark plasma sintering (SPS). The fabrication methods allow for the production of any kind of single- or multi-component UHTC foam, while also providing flexibility in the shape and size of the UHTC foams to produce near-net-shape components.

Agarwal, Arvind↗
DOE OSTI2018

Numerical Simulation and Model Analyses of In-situ Biogeochemical Remediation of Chromium at the LANL - 18306

Environmental management problems associated with contamination of groundwater resources with heavy metals (such as chromium) typically require complex biogeochemical model simulations and analysis of in situ remediation. Frequently, the in situ remediation is the only viable treatment option. In these cases, a three-dimensional reactive transport model of relevant biogeochemical processes is invaluable. Recently, we have developed a novel unique biogeochemical simulator called CHROTRAN (http://chrotran.lanl.gov; Hansen et al. 2017, Vesselinov et al. 2018a) capable to represent the full three-dimensional dynamics of processes associated with in situ biogeochemical remediation of heavy metals in heterogeneous aquifers. CHROTRAN accounts for spatial and temporal transients of (1) the heavy metal to be remediated, (2) introduced amendments (e.g., through well injection), and (3) biomass growth and decay. The introduced amendments can include (1) an electron donor (e.g., molasses), (2) a nontoxic-conservative bio-inhibitor (e.g., ethanol), and (3) a biocide (e.g., dithionite). In addition, direct abiotic reduction by donor-metal interaction as well as donor-driven biomass growth and bio-reduction are modeled in CHROTRAN. Other critical processes, such as donor sorption, bio-fouling and biomass death are also modeled. CHROTRAN can simulate the groundwater flow dynamics introduced due a series of injection and extraction wells and account for reduction of aquifer permeability near the wells due bio clogging. CHROTRAN is based on the existing PFLOTRAN (http://pflotran.org; Lichtner et al, 2017a) code framework, taking advantage of the reaction interface allowing for implementation of complex model features and leverage other facets of PFLOTRAN, such as multi-component geochemistry and high-performance computing. Here, we present numerical simulations and model analyses related to the Los Alamos National Laboratory (LANL) chromium site. The analyses are performed by coupling of CHROTRAN with MADS (Model Analysis and Decision Support; http://mads.lanl.gov; Vesselinov et al., 2018b). We present analyses related to uncertainty quantification of model predictions, sensitivity of model parameters and remedial decision support. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Study of Synergetic Interactions between Uranium, Humic Acid, Silica Colloids and SRS Sediments - 18581

The Savannah River Site's (SRS) F/H Area Seepage Basins received approximately 1.8 billion gallons of acidic waste containing radionuclides and dissolved heavy metals. This led to the creation of a highly contaminated groundwater plume with uranium (VI) as a key contaminant of concern within the plume. Humic substances (HS) are major components of soil organic matter having the ability to influence migration behavior and fate of heavy metals and are being investigated for potential use in environmental remediation at SRS. HS are polyfunctional, organic macromolecules able to carry a large number of functional groups which is an important function in ion exchange and is a metal complexing ligand with a high complexation capacity. Humic acid (HA) represents the fraction of HS soluble at pH greater than 3.5. Silica, naturally found in soil, is the term applied to solid forms with the stoichiometric composition of SiO{sub 2}. The colloidal silica used in this work is amorphous and non-porous in suspension. This investigation studied the synergistic interactions between four key components: U (VI), humic acid (HA), colloidal silica and SRS sediment; the interactions were studied under pH 3 - 8. Multi-component batch systems were constructed to effectively analyze the U (VI) removal. The results show that filtered and unfiltered samples depicted similar trends; while, filtered samples had more overall removal than the unfiltered samples at the varying pH levels. Colloidal silica does not have a significant effect on the removal of U (VI) due to U (VI) bound to colloidal silica remaining in suspension. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2016

Co-adsorption of I{sub 2} and H{sub 2}O on Ag{sup 0}Z and Kinetics of Iodine Silver Reaction

Co-adsorption of iodine and water by reduced silver-exchanged mordenite (Ag{sup 0}Z) is studied to support the development of multi-component adsorption models for the separation and recovery of radio isotopic gases in off-gas streams in nuclear fuel reprocessing. Single-component adsorption equilibrium data of iodine and water were obtained to determine the saturation capacity and evaluate the parameters of the generalized statistical thermodynamic adsorption (GSTA) model being developed for modeling of co-adsorption. Co-adsorption data acquisition is in progress for model validation. Kinetic data were obtained to determine the intra-particle mass transfer and reaction parameters for the adsorption models. In addition, work is in progress to obtain data of the iodine-silver reaction at various conditions to study the reaction kinetics, which will provide insight to the chemisorption process of iodine on Ag{sup 0}Z. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Phase Equilibria in Systems Relevant to Pyroprocessing

Pyroprocessing has many advantages for the recovery and recycle of actinides, especially the transuranic elements, in used nuclear fuel. It has several unique features that distinguish it from other used fuel treatment technologies such as the ability to handle short-cooled fuel, a small process footprint, and production of metallic uranium and uranium - transuranic (U/TRU) products that can be directly fabricated into metallic fuel for advanced reactors. Recovery of the uranium and U/TRU products from the used fuel occurs in an electrorefining step. Uranium and transuranics in the used fuel (metal or reduced oxide) are dissolved at the anode in a molten chloride electrolyte, and electrodeposited at two different cathodes - one for uranium and another for the uranium - transuranic product. During this process, fission products less noble than uranium and transuranics (i.e., lanthanides, alkali and alkaline earth) anodically dissolve into the electrolyte, while only uranium and U/TRU are electrodeposited at the respective cathodes. Thus, there is a buildup of active metal and lanthanide fission products in the molten salt electrolyte. The goal of this work is to improve the fundamental understanding of the chemistry of actinides and transuranics in this complex, multicomponent solution. The fundamental thermodynamic properties of the multi-component molten salt electrolytes are complicated due to the formation of ternary and more complex compounds. As the actinides anodically dissolve at the anode and deposited at the cathode, a gradient in the concentration develops at the anode/electrolyte and the cathode/electrolyte interfaces. Ternary phase formation could impact the performance of the electrorefining system by influencing the chemical activity and thus the redox potentials of the actinide chlorides in the molten salt solution. Literature data on the LiCl-KCl-UCl{sub 3} system is limited, sometimes conflicting, and may reflect the use of older analytical instrumentation, which was less accurate than that currently available. In addition, there has not been any investigation of the low UCl{sub 3} concentration region of the system, which is the region relevant to electrorefining. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Multicomponent Nanoparticle Synthesis for Advanced Manufactured Melt Wire Development

Additive manufacturing (AM) based direct-write technologies have emerged as a predominant enabler for the fabrication of advanced passive sensors in-pile applications. This work continues previous efforts with the modification and optimization of synthesis methods for multi-component nanoparticle systems used to support the development, fabrication and testing of AM sensors for peak temperature detection. For this report, bismuth, bismuth/platinum, tin, tin/silver, tin/zinc, indium, and indium/silver bi-metallic nanoparticles were synthesized using the wet chemical methods. The nanoparticles were then characterized with x-ray fluorescence to evaluate the elemental composition and differential scanning to determine the melting point and mass loss of the samples. Results continue to show that bi-metallic nanoparticles are a viable pathway for the fabrication of high-resolution AM melt wires.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Accelerating Thermochemical Equilibrium Calculations for Nuclear Reactor Applications

Thermochemical properties play a key role in modeling and simulation of several key phenomena in nuclear reactors. There has been an increasing interest in incorporating CALPHAD-based formulations in multiphysics simulations including for Molten Salt Reactors where knowledge of phase evolution of the salt and the chemical potentials of various elements are of utmost importance in source term analyses and redox control. However, the size of such simulations is often limited by the high computational cost of full thermodynamic equilibrium calculations. This work discusses the current efforts aimed at accelerating thermochemical equilibrium calculations for multiphysics simulations performed using the open-source finite element / finite volume code Multiphysics Object Oriented Simulation Environment (MOOSE) [1]. While several methods have been proposed for accelerating phase equilibrium calculations [2], most focus on relatively small systems and often rely on a- priori knowledge of the state-space of the system. Nuclear materials, however, are often multi-component systems owing to the evolution of composition under irradiation and an approach based on a-priori mapping of phase diagram is often not enough. This work is aimed at demonstrating an on-the-fly surrogate modeling framework that uses active learning to reduce the number of full equilibrium calculations that must be performed. By combining with efficient coupling approaches, the surrogate framework helps in reducing the computational cost of thermodynamic equilibrium informed multiphysics simulations of nuclear materials. The performance is benchmarked against full coupling with the thermochemistry library Thermochimica [3]. This work uses a machine learning based approach for constructing surrogate models to predict the stable phases in a multicomponent system. The surrogates were constructed using neural networks and Gaussian process classification. In this work, we compare the relative performance of the two methods. We also demonstrate the use of caching previous calculations by interpolating the values from nearest neighbors. References [1] Lindsay, A.D., et al. "2.0 – MOOSE: Enabling massively parallel multiphysics simulation", SoftwareX, 20 (2022): 101202. [2] Roos, W.A. and Zietsman J.H. "Accelerating complex chemical equilibrium calculations – A Review", Calphad, 77 (2022): 102380. [3] Piro, M.H.A., et al. "The thermochemistry library Thermochimica", Computational Materials Science, 67 (2013): 266-272.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Elucidating the Radiation-Induced Redox Chemistry of Plutonium Under Used Nuclear Fuel Reprocessing Conditions

Plutonium plays a critical role in the development of sustainable nuclear fuel cycles, and yet, our fundamental understanding of this element’s inherent radiation-induced redox chemistry and associated impacts on nuclear fuel cycle technologies is limited. Unanticipated changes in oxidation state distribution can influence the speciation and transport of plutonium in a given process. Control of these parameters is especially important for used nuclear fuel reprocessing technologies, wherein the separation and recovery of plutonium is typically achieved by the selective formation, maintenance, and complexation of specific oxidation states. Furthermore, plutonium’s inherent radiation-induced redox chemistry has the capacity to influence the radiolytic behavior of its complexes, the longevity of which are critical in the design of efficient and cost-effective advanced reprocessing technologies. These radiation-induced processes are unavoidable under fuel cycle conditions owing to the inherency of ionizing radiation fields to the decay of plutonium’s isotopes and to the various other radioisotopes generated by nuclear fission and neutron-capture process and the subsequent radioactive decay of their products. As such, mechanistically understanding the response of plutonium’s multiple oxidation states to multi-component ionizing radiation fields is essential for predicting the behavior of this critical element under used nuclear fuel reprocessing conditions. Here, through a combination of time-resolved (electron pulse) and steady-state (alpha and gamma) irradiation experiments complemented by quantitative, multiscale modeling calculations, we present advances in our understanding of radiation-induced plutonium redox chemistry!

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

Characterizing the GD-1 Stream with DESI DR2 Data: Thin Stream and Hot Cocoon

GD-1 is among the longest, coldest stellar streams in the Milky Way, making it an ideal target for probing dark matter substructure through dynamical heating. We present a catalog of 608 spectroscopically confirmed GD-1 members from the first three years of Dark Energy Spectroscopic Instrument (DESI) observations. This constitutes the largest homogeneous spectroscopic sample of GD-1, doubling the number of members previously available only through heterogeneous compilations combining multiple surveys with different systematics. Using these data, we derive updated stream tracks in sky position, proper motion, and radial velocity that extend over $100^\circ$ of the stream. We apply a Gaussian mixture model to decompose the stream into a dynamically cold thin component ($σ_V = 2.49\pm 0.28$ km s$^{-1}$, width $= 0.23\pm0.01^\circ$) and a kinematically hot cocoon ($σ_V = 6.13\pm0.75$ km s$^{-1}$, width $= 2.18\pm0.17^\circ$). The cocoon contains $\sim30\%$ of members and its velocity dispersion is consistent with $\sim11$ Gyr of heating by cold dark matter subhalos. We also detect a large proper motion dispersion ($41.36\pm4.98$ km s$^{-1}$) along the stream direction in the cocoon component. This feature indicates a significant line-of-sight distance spread in the cocoon, and its origin will be further explored in a forthcoming paper. These measurements demonstrate the power of DESI spectroscopy for characterizing the multi-component phase-space structure of stellar streams and constraining small-scale dark matter substructure.

Jarvis, Emma [Toronto U.] (ORCID:0009000656127336)↗
DOE OSTI2016

Microstructural stability and mechanical behavior of FeNiMnCr high entropy alloy under ion irradiation

In recent years, high entropy alloys (HEAs) have attracted significant attention due to their excellent mechanical properties and good corrosion resistance, making them potential candidates for high temperature fission and fusion structural applications. However there is very little known about their radiation resistance, particularly at elevated temperatures relevant for energy applications. In the present study, a single phase (face centered cubic) concentrated solid solution alloy of composition 27%Fe-28%Ni-27%Mn-18%Cr was irradiated with 3 or 5.8 MeV Ni ions at temperatures ranging from room temperature to 700 °C and midrange doses from 0.03 to 10 displacements per atom (dpa). Transmission electron microscopy (TEM), scanning transmission electron microscopy with energy dispersive x-ray spectrometry (STEM/EDS) and X-ray diffraction (XRD) were used to characterize the radiation defects and microstructural changes. Irradiation at higher temperatures showed evidence of relatively sluggish solute diffusion with limited solute depletion or enrichment at grain boundaries. The main microstructural feature at all temperatures was high-density small dislocation loops. Voids were not observed at any irradiation condition. Nano-indentation tests on specimens irradiated at room temperature showed a rapid increase in hardness ~35% and ~80% higher than the unirradiated value at 0.03 and 0.3 dpa midrange doses, respectively. The irradiation-induced hardening was less pronounced for 500 °C irradiations (<20% increase after 3 dpa). Overall, the examined HEA material exhibits superior radiation resistance compared to conventional single phase Fe-Cr-Ni austenitic alloys such as stainless steels. Furthermore, the present study provides insight on the fundamental irradiation behavior of a single phase HEA material over a broad range of irradiation temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Experimental study of flash boiling spray with isooctane, hexane, ethanol and their binary mixtures

The main goal of this study is to understand the effect of fuel properties on flash boiling sprays using multi-hole injectors. Macroscopic characteristics were investigated using Diffused Backlight Imaging (DBI) and quantified with liquid penetration length and spray angles. Phase Doppler Anemometry (PDA) was applied to measure the droplet size and velocity. Behaviors of spray with three single-component fuels (isooctane, hexane, ethanol) under different ambient pressures (100 kPa, 80 kPa, 50 kPa, 22 kPa) as well as their binary mixtures under different blend ratios (10%, 30%, 85%) were reported and analyzed. The results showed that adding ethanol or hexane to isooctane could both promote flash boiling by increasing the overall vapor pressure thus superheated degree. Under mixing ratios of 10% and 30%, sprays with ethanol blends showed more severe flash boiling comparing with sprays with hexane blends. Shorter liquid penetration and better liquid dispersion have been observed. Comparing with isooctane spray, the droplet size continuously decreased with increasing hexane content due to enhanced breakup and faster vaporization. Sprays with ethanol mixtures showed a different trend. Noticeable droplet size reduction has been observed for spray with 10% ethanol content. However, droplet size did not further decrease with higher blend ratios regardless of higher flash boiling intensity. Such observations indicate severe vaporization inhibition caused by the high latent heat of vaporization of ethanol. For sprays with all test fuels, collapsing occurred when the pressure ratio of ambient pressure to saturation pressure (Rp) dropped below 0.3.

03 NATURAL GAS↗
DOE OSTI2021

A consistent and conservative model and its scheme for N -phase- M -component incompressible flows

Here, we propose a consistent and conservative model for multiphase and multicomponent incompressible flows, where there can be arbitrary numbers of phases and components. Each phase has a background fluid called the pure phase, each pair of phases is immiscible, and components are dissolvable in some specific phases. The model is developed based on the multiphase Phase-Field model including the contact angle boundary condition, the diffuse domain approach, and the analyses on the proposed consistency conditions for multiphase and multicomponent flows. The model conserves the mass of individual pure phases, the amount of each component in its dissolvable region, and thus the mass of the fluid mixture, and the momentum of the flow. It ensures that no fictitious phases or components can be generated and that the summation of the volume fractions from the Phase-Field model is unity everywhere so that there is no local void or overfilling. It satisfies a physical energy law and it is Galilean invariant. A corresponding numerical scheme is developed for the proposed model, whose formal accuracy is 2nd-order in both time and space. It is shown to be consistent and conservative and its solution is demonstrated to preserve the Galilean invariance and energy law. Numerical tests indicate that the proposed model and scheme are effective and robust to study various challenging multiphase and multicomponent flows.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Adsorption of furan, hexanoic acid, and alkanes in a hierarchical zeolite at reaction conditions: Insights from molecular simulations

Hierarchical zeolites containing both micropores and mesopores are valuable catalysts for facilitating reactions of large molecules. Furan acylation by fatty acids is a promising reaction for valorizing biomass, and the self-pillared pentasil (SPP) zeolite was found to perform particularly well for this reaction. To better understand the distribution of molecules in hierarchical zeolites at the elevated temperature (T = 523 K) and the elevated pressure (p >1 bar) associated with typical reaction conditions, unary and binary adsorption were predicted using Monte Carlo simulations in the isothermal–isobaric Gibbs ensemble. Adsorption of six species (furan, hexanoic acid, -hexane, -decane, -tetradecane, and 3,6-diethyloctane) was investigated from vapor, liquid, and supercritical phases, and loadings into the micropores, onto the mesopore surface, and in the mesopore interior of SPP were obtained. As pressure increases, -alkanes fill the micropores before loading the surface and then the interior of the mesopore, while furan and hexanoic acid adsorb strongly to the mesopore surface due to hydrogen bonding interactions with surface silanols. Hydrogen bonding interactions also draw hexanoic acid molecules in the micropore region toward the pore mouths, so their carboxylic acid group forms H-bonds with silanols, while the alkyl tails interact with the micropore walls. Mesopore condensation is observed for molecules below their critical point, and occurs when the Gibbs free energy of transfer into the mesopore interior and onto the mesopore surface converge. When hexanoic acid adsorption occurs in the presence of alkane solvents, then the selectivity and spatial distribution of hexanoic acid in the micropores and on the surface can be tuned by adjusting the fluid pressure and the alkane length and/or branching.

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

Diversifying Composition Leads to Hierarchical Composites with Design Flexibility and Structural Fidelity

Although significant progress has been made in the self-assembly of nanostructures, present successes heavily rely on precision in building block design, composition, and pair interactions. These requirements fundamentally limit our ability to synthesize macroscopic materials where the likelihood of impurity inclusion escalates and, more importantly, to access molecular-to-nanoscopic-to-microscopic-to-macroscopic hierarchies, since the types and compositions of building blocks vary at each stage. Inspired by biological blends and high-entropy alloys, we hypothesize that diversifying the blend’s composition can overcome these limitations. Increasing the number of components increases mixing entropy, leading to the dispersion of different components and, as a result, enhances interphase miscibility, weakens the dependence on specific pair interactions, and enables long-range cooperativity. This hypothesis is validated in complex blends containing small molecules, block copolymer-based supramolecules, and nanoparticles/colloidal particles. Hierarchically structured composites can be obtained with formulation flexibility in the filler selection and blend composition. It is worth noting that, by adding small molecules, we can solve the size constraint that plagues traditional block copolymer/nanoparticle blends. Detailed characterization and simulation further confirm that each component is distributed to locally mediate unfavorable interactions, cooperatively mitigate composition fluctuations, and retain structural fidelity. Furthermore, the blends have sufficient mobility to access tunable microstructures without compromising the order of the nanostructure. Besides establishing a kinetically viable pathway to release current constraints in the composite design and to navigate uncertainties during structure formation over multiple length scales, the present study demonstrates that entropy-driven behaviors can be realized in systems beyond high-entropy alloys despite inherent differences between metal alloys and organic/inorganic hybrids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Multicomponent Reactions Among Alkyl Isocyanides, sp Reactants, and sp 2 Carbon Cages

We explored the reactivity and substrate scope of the reactions among an alkyl isocyanide, an sp-hybridized reactant (i.e. alkyne or allene), and a carbon cage, as a new approach to functionalize fullerenes and metallofullerenes. Furthermore, this account summarizes the key findings in our recent published work, and some original data for the reaction involving an isocyanide, allenes, and metallofullerene Lu 3 N@C 80 .

36 MATERIALS SCIENCE↗