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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Excipient screening by lyophilization provides insights into spray drying formulations for nanoparticle vaccines

Nanoparticles have shown great promise as delivery platforms in the development of tunable and safe vaccines. Nanolipoprotein particles (NLPs), also known as nanodiscs, are discoidal nanoparticles composed of a lipid bilayer stabilized at their periphery by apolipoproteins. Under the right conditions, the NLP self-assembly process is highly customizable in terms of lipids and apolipoprotein constituents, allowing for tunable physical and chemical characteristics. This flexibility allows a wide range of vaccine antigens and adjuvants to be incorporated onto the NLP platform for tailored vaccine design. The stability of NLPs during long term storage is a very important factor in developing a vaccine delivery platform suitable for widespread global use. When stored in a solution for extended periods of time, NLPs dissociate into their corresponding lipids and protein constituents, leading to particle degradation. Proper stabilization of NLPs can often be achieved by lyophilization (i.e. freeze-drying), a method widely used for various applications including pharmaceuticals. This process, however, can be damaging to particles without the presence of lyoprotectants or excipients that help maintain particle stability during lyophilization. Another method used to stabilize vaccines and pharmaceuticals is spray drying, a process that converts liquid formulations into dry powders through controlled heating and airflow. While spray drying is rapid, scalable, and cost-effective, lyophilization is typically a gentler process that better retains biomolecule structure and function. Both processes use excipients for particle stabilization, so lyophilization can be used as a surrogate to test stability of NLPs, to down-select formulations that may withstand the harsher conditions of spray drying. To screen different formulations, NLPs were synthesized and purified to homogeneity by size exclusion chromatography (SEC) and samples were prepared with a wide range of lyoprotectants and/or excipients. To assess the protective effects of excipients on NLPs upon spray drying, both pre- and post-lyophilized samples were analyzed by SEC. To assess the protective effects upon heating (encountered during the spray drying process), NLP samples were incubated at elevated temperatures prior to SEC analysis. The lyoprotectants and excipients evaluated in this study had different efficiencies in protecting NLPs during lyophilization and heating tests. Trehalose, for example, exhibits stabilization on NLPs both upon lyophilization and heating whereas leucine accelerated NLP dissociation. Although some lyoprotectants are effective by themselves, different combinations can decrease the stabilization of NLPs. Shelf-stable vaccines that do not require cold-chain storage are essential for global accessibility and our findings provide fundamental insight into how to advance NLP-based vaccines for these applications.

Serrano, Litzay J [Lawrence Livermore National Lab↗
DOE OSTI2020

Roles of Alkali Metals and Ionic Networks in Directing the Formation of Anionic Metal–Organic Frameworks

Integrating different types of fundamental chemical interactions to direct the self-assembly processes and to control the dimension of the network formed by each type of interactions is a promising strategy to develop advanced functional materials. Here, the ionic interaction of alkali metals (Na, K, Cs) towards multi-functional 2,2’-disulfo-4,4’-oxydibenzoic acid is utilized in two solvent systems, aqueous-amide and uro-amide, to synthesize six novel anionic framework materials with dramatically different features and dimensionalities: (Na 3 [Zn 4 O(L 4- ) 3 (e-murea)(H 2 O) 3 ](H 2 N(CH 3 ) 2 +) 3 (CPM-s1), [Zn 4 O(L 4- ) 3 (DMF)]((NH 2 (CH 3 ) 2 +) 6 ) (CPM-s2), Na 6 [(Zn 2 OH 2 ) 3 (L 3- ) 6 ](H 2 O) 3 (CPM-s3), K 3 [Zn 2 (L 4- ) 2 ](H 2 N(CH 3 ) 2 +)(e-murea) 2 (H 2 O) 3 (CPM-s4), K 4 [Zn(L 3- ) 2 ](H 2 O) 2 (CPM-s5), and Cs 6 [Zn(L 4- ) 2 ](H 2 O) 2 (CPM-s6), L 4- = 2,2’-disulfo-4,4’-oxydibenzoate, DMF = N,N-dimethylformamide, e-murea = 1,3-dimethyl-1-2-imidazolidinone). In CPM-s1 to CPM-s6, the alkali-sulfonate ionic bonding networks transformed from 0D clusters with Na + to 1D chains and 2D sheets with K + , and 3D network with Cs + . These vastly differing ionic domains influenced the coordination modes and spatial arrangements of the metal-carboxylate linkers, which consequently, directed the dimensionality of the coordination networks from 3D with Na + to 1D with Cs + . CPM-s1 and CPM-s2, made from tetrameric Zn 4 O clusters are rare examples of anionic MOF-5-type structures. CPM-s3 features an unprecedented hexameric Zn 6 cluster. Even though a large portion of the charge-balancing cations in these materials would hamper hydrogen bonding networks, some of them still exhibit very high ionic conductivity (e.g. 1.25 x 10 -3 S cm -1 in CPM-s3), suggesting the potential of these materials as solid-state electrolytes.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Solvation Thermodynamics of Solutes in Water and Ionic Liquids Using the Multiscale Solvation-Layer Interface Condition Continuum Model

We report molecular assembly processes are generally driven by thermodynamic properties in solutions. Atomistic modeling can be very helpful in designing and understanding complex systems, except that bulk solvent is very inefficient to treat explicitly as discrete molecules. The SLIC/CDC multiscale model combines continuum solvent electrostatics based on the solvent layer interface condition (SLIC) with statistical thermodynamic models for hydrogen bonding and nonpolar modes: cavity formation, dispersion interactions, combinatorial mixing (CDC). The SLIC/CDC model predicts Gibbs energies of solvation for a database of 500 solutes in water with average accuracy better than 1 kcal/mol both for experimental measurements and for explicit-solvent molecular dynamics simulations. The separate SLIC/CDC energy mode values agree quantitatively with those computed from explicit-solvent molecular dynamics. The SLIC/SASA multiscale model combines the SLIC continuum electrostatic model with the solvent accessible surface area (SASA) nonpolar energy mode. The SLIC/SASA model predicts Gibbs energies of solvation with better than 1.4 kcal/mol average accuracy in aqueous systems and better than 1.6 kcal/mol average accuracy in ionic liquids. Both models predict solvation entropies, and are the first implicit-solvation models capable of predicting solvation heat capacities.

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

Atomic Edge-Guided Polyethylene Crystallization on Monolayer Two-Dimensional Materials

In this report we combine an advanced synthesis of two-dimensional (2D) materials (MoSe 2 ) having well-defined atomic edge configurations with ab initio and atomistic molecular dynamics (MD) simulations to study how atomic edges interact with polyethylene (HDPE) chains in a dilute solution assembly process. Our results reveal that Mo-terminated zigzag (Mo-ZZ) edges act as preferred nucleation sites and strongly interact with HDPE chains. The HDPE chains align in parallel with the Mo-ZZ edges and form arrays of lamellae that are perpendicular to the edges. Interestingly, atomic edge configurations are observed to dramatically change such interactions. The crystallization discrepancy at different edges was demonstrated on the same piece of MoSe 2 with different types of edges. The ab initio and MD simulations between n-alkane (n = 5 and 25), a segment of HDPE, and MoSe 2 suggest that the atomic structures of MoSe 2 can affect their interactions with n-alkane chains. Following the Mo-ZZ edge preferred nucleation principle, controlled long-range alignment of HDPE lamellae can be realized by creating multilayer MoSe 2 with parallel atomic steps. This research opens a pathway toward an atomic level understanding of polymer–2D nanomaterial interactions. It also bridges the gap between atomic-level and long-range mesoscopic structures and introduces a novel strategy for long-range structural control.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Coarse-Grained Simulations of Polyrotaxane Hydrogels under Quiescent and Shear Conditions

Cyclodextrin-based polyrotaxanes (PR) form hydrogels in water through cyclodextrin (CD) aggregation and crystallization. These networks can break under shear flows, making them versatile platforms for extrusion-based 3D printing. To optimize the material properties of 3D-printed PR gels, a microscopic understanding of the structural evolution during 3D printing is necessary. Here, we employ coarse-grained (CG) simulations to reveal the PR assembly process at the molecular level. Our simulations reproduce the experimental crystal morphologies of PR at varying concentrations and chain lengths under quiescent conditions. Using nonequilibrium simulations, we show shear flow ruptures crystalline domain connectivity in PR gels and stacks the lamellae in the gradient direction, allowing the materials to flow during 3D printing. After the cessation of flow, the anisotropic crystal alignment and absence of available dangling PR diminish the intercrystal connectivity. The printed materials are therefore mechanically weaker than the pristine hydrogels, in agreement with experimental results. Nonetheless, by relating the microscopic structural evolution with viscoelastic properties of PR gels and solutions, we elucidate how flow conditions and sample composition affect the 3D printing performance of PR hydrogels.

Smith, Cameron D. [Dartmouth College, Hanover, NH ↗
DOE OSTI2021

Structure of Diisobutylene Maleic Acid Copolymer (DIBMA) and Its Lipid Particle as a “Stealth” Membrane-Mimetic for Membrane Protein Research

The study of membrane proteins remains challenging, especially in a native membrane environment. Recently, major progress has been made using maleic acid copolymers, such as styrene maleic acid, to purify membrane proteins and study them directly with native lipids associated with the membrane. Additional maleic acid copolymers, such as diisobutylene maleic acid (DIBMA) membrane-mimetic systems, are being developed and found to have improved spectroscopic properties and pH stability. We studied DIBMA and its lipid particles in solution to better understand its assembly, without and with the lipids, to provide an insight regarding how to use it in solution for better membrane extraction. Using small-angle neutron and X-ray scattering (SANS/SAXS), we show that DIBMA organizes into structures of different size scales at various concentrations and ionic strengths. The polymer performed reasonably well under most solvent conditions except in very low concentrations and high-salt conditions that could result in limited interaction with lipids. To explore DIBMA lipid particles as a suitable membrane-mimetic system for neutron scattering studies of membrane proteins, we measured and determined the contrast-matching point of DIBMA to be ~12% (v/v) D 2 O — similar to that of most protiated lipid molecules but distinct from that of regular protiated proteins — providing a natural contrast for separating their neutron scattering signals. Using SANS contrast variation, we demonstrated that the scattering from the whole lipid particle can be annihilated. Further, we determined that a well-defined lipid nanodisc structure with DIBMA was contrast-matched. These results demonstrate that the DIBMA lipid particle is an outstanding “stealth” membrane-mimetic for membrane proteins. The results provide a structural framework for understanding the organization and assembly process of the polymer itself and the lipid molecules. Such an understanding is imperative for structural techniques such as cryo-electron microscopy, nuclear magnetic resonance, small-angle scattering, and other biophysical techniques.

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

Defects in Layered van der Waals Heterostructures: Implications for Thermoelectrics

Layered van der Waals heterostructures provide extraordinary opportunities for applications such as thermoelectrics and allow for tunability of optical and electronic properties. The performance of devices made from these heterostructures will depend on their properties, which are sensitive to the nanoarchitecture (constituent layer thicknesses, layer sequence, etc.). However, performance will also be impacted by defects, which will vary in concentration and identity with the nanoarchitecture and preparation conditions. Here, we identify several types of defects and propose mechanisms for their formation, focusing on compounds in the ([SnSe] 1+δ ) m (TiSe 2 ) n system prepared using the modulated elemental reactants method. The defects were observed by atomic resolution high-angle annular dark-field scanning transmission electron microscopy and can be broadly categorized into those that form domain boundaries as a result of rotational disorder from the self-assembly process and those that are layer-thickness-related and result from local or global deviations in the amount of material deposited. Furthermore, defect type and density were found to depend on the nanoarchitecture of the heterostructure. Categorizing the defects provides insights into defect formation in these van der Waals layered heterostructures and suggests strategies for controlling their concentrations. Strategies for controlling defect type and concentration are proposed, which would have implications for transport properties for applications in thermoelectrics.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Room Temperature Lasing from Semiconducting Single-Walled Carbon Nanotubes

Miniaturized near-infrared semiconductor lasers that are able to generate coherent light with low energy consumption have widespread applications in fields such as optical interconnects, neuromorphic computing, and deep-tissue optogenetics. With optical transitions at near-infrared wavelengths, diameter-tunable electronic structures, and superlative optoelectronic properties, semiconducting single-walled carbon nanotubes (SWCNTs) are promising candidates for nanolaser applications. However, despite significant efforts in this direction and recent progress toward enhancing spontaneous emission from SWCNTs through Purcell effects, SWCNT-based excitonic lasers have not yet been demonstrated. Leveraging an optimized cavity-emitter integration scheme enabled by a self-assembly process, here we couple SWCNT emission to the whispering gallery modes supported by polymer microspheres, resulting in room temperature excitonic lasing with an average lasing threshold of 4.5 kW/cm 2 . The high photostability of SWCNTs allows stable lasing for prolonged duration with minimal degradation. Finally, this experimental realization of excitonic lasing from SWCNTs, combined with their versatile electronic and optical properties that can be further controlled by chemical modification, offers far-reaching opportunities for tunable near-infrared nanolasers that are applicable for optical signal processing, in vivo biosensing, and optoelectronic devices.

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

Two-Dimensional Perovskite Single-Nanowire Photodetectors

High-performance microphotodetectors require materials that combine strong light–matter interaction, fast charge transport, and ambient stability. Here, we demonstrate single-nanowire devices based on the 2D perovskite (TPA3) 2 PbBr 4 , synthesized via a controlled slow-cooling self-assembly process that yields defect-minimized, anisotropic nanowires with smooth facets. These microphotodetectors exhibit ultralow dark currents (∼10 –15 A), high responsivity (up to 156 mA W –1 ), and exceptional specific detectivity (∼10 11 Jones) under near-UV (405 nm) illumination, with rise and fall times in the millisecond regime. The superior detectivity is primarily driven by the suppression of thermal noise through the material’s ultralow dark current, while the millisecond temporal response is governed by high-intensity trap-filling dynamics. The devices maintain stable operation over 4000 s of continuous on/off cycling and show remarkable ambient stability over weeks, attributed to dense crystal packing and robust organic cation layers. Furthermore, the influence of nanowire thickness on the charge collection efficiency is systematically elucidated through optical penetration depth analysis, highlighting design principles for optimizing low-dimensional perovskite photodetectors. This study introduces single 2D perovskite nanowires as a versatile platform for miniaturized, high-performance optoelectronic devices.

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

Spontaneous Reorganization of DNA-Based Polymers in Higher Ordered Structures Fueled by RNA

We demonstrate a strategy that allows for the spontaneous reconfiguration of self-assembled DNA polymers exploiting RNA as chemical fuel. To do this, we have rationally designed orthogonally addressable DNA building blocks that can be transiently deactivated by RNA fuels and subtracted temporarily from participation in the self-assembly process. Through a fine modulation of the rate at which the building blocks are reactivated we can carefully control the final composition of the polymer and convert a disordered polymer in a higher order polymer, which is disfavored from a thermodynamic point of view. We measure the dynamic reconfiguration via fluorescent signals and confocal microscopy, and we derive a kinetic model that captures the experimental results. Our approach suggests a novel route toward the development of biomolecular materials in which engineered chemical reactions support the autonomous spatial reorganization of multiple components.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Structure–Function Insights into Thermoresponsive Copolymers as Lanthanide Precipitants

The synthetic toolbox for stimuli-responsive polymers has broadened to include many tunable variables, making these materials applicable in diverse technologies. However, unraveling the key composition–structure–function relationships to facilitate ground-up design remains a challenge due to the inherent dispersity in sequence and conformations for synthetic polymers. We here present a systematic study of these relationships using a model system of copolymers with a thermoresponsive (N-isopropylacrylamide) backbone in addition to metal-chelating (acrylic acid) and hydrophobic structural comonomers and evaluate their efficiency at isolating technologically critical lanthanide ions. The efficiency of lanthanide ion extraction by precipitation was quantitated with a metallochromic dye to reveal trends relating copolymer hydrophobicity to improved separations. Further, we examined the role of different hydrophobic comonomers in dictating the solution-phase conformation of the polymer in the presence and absence of lanthanide ions, and we correlated key features of the hydrophobic comonomer to extraction efficiency. Lastly, we identified how the local proximity of thermoresponsive, chelating, and hydrophobic subunits facilitates metal extraction by manipulating the copolymer sequence with multiblock polymerization. Through mechanistic analysis, we propose a binding-then-assembly process through which metal ions are coprecipitated with macromolecular chelators.

Copolymers↗
DOE OSTI2023

Skin-integrated stretchable actuators toward skin-compatible haptic feedback and closed-loop human-machine interactions

Abstract Skin-integrated haptic interfaces that can relay a wealth of information from the machine to the human are of great interest. However, existing haptic devices are not yet able to produce haptic cues that are compatible with the skin. In this work, we present the stretchable soft actuators for haptic feedback, which can match the perception range, spatial resolution, and stretchability of the skin. Pressure-amplification structures are fabricated using a scalable self-assembly process to ensure an output pressure beyond the skin perception threshold. Due to the minimized device size, the actuator array can be fabricated with a sufficiently high spatial resolution, which makes the haptic device applicable for skin locations with the highest spatial acuity. A haptic feedback system is demonstrated by employing the developed soft actuators and highly sensitive pressure sensors. Two proof-of-concept applications are developed to illustrate the capability of transferring information related to surface textures and object shapes acquired at the robot side to the user side.

Chen, Si↗
DOE OSTI2022

ResOpsUS, a dataset of historical reservoir operations in the contiguous United States

Abstract There are over 52,000 dams in the contiguous US ranging from 0.5 to 243 meters high that collectively hold 600,000 million cubic meters of water. These structures have dramatically affected the river dynamics of every major watershed in the country. While there are national datasets that document dam attributes, there is no national dataset of reservoir operations. Here we present a dataset of historical reservoir inflows, outflows and changes in storage for 679 major reservoirs across the US, called ResOpsUS. All of the data are provided at a daily temporal resolution. Temporal coverage varies by reservoir depending on construction date and digital data availability. Overall, the data spans from 1930 to 2020, although the best coverage is for the most recent years, particularly 1980 to 2020. The reservoirs included in our dataset cover more than half of the total storage of large reservoirs in the US (defined as reservoirs with storage greater 0.1 km 3 ). We document the assembly process of this dataset as well as its contents. Historical operations are also compared to static reservoir attribute datasets for validation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Design of functional composite and all-inorganic nanostructured materials via infiltration of polymer templates with inorganic precursors

Robust and efficient approaches for the synthesis of materials with structure, porosity, and composition controlled at the nanoscale are highly important for a wide range of applications. Polymer templates are promising platforms to achieve such control. The self-assembly process of polymers provides access to diverse structures that can serve as templates for the deposition of inorganic materials. By infiltrating metal precursors from gas or liquid phases, using sequential infiltration synthesis (SIS) or swelling-based infiltration (SBI), respectively, into the polymer templates, one can create finely-tuned texturing of the surface films and bulk materials. In this review, we outline the specifics and dynamics of the polymer infiltration process and characterize the structure and properties of the synthesized materials. Finally, we highlight recent progress in implementing polymer infiltration-based nanoporous ceramics for many applications, including sensors, antireflective coatings, oil-absorbing foams, nanolithographic patterns, and catalytic materials.

Berman, Diana↗
DOE OSTI2022

Self-assembled HfO 2 -Au nanocomposites with ultra-fine vertically aligned Au nanopillars

Oxide-metal-based hybrid materials have gained great research interest in recent years owing to their potential for multifunctionality, property coupling, and tunability. Specifically, oxide-metal hybrid materials in a vertically aligned nanocomposite (VAN) form could produce pronounced anisotropic physical properties, e.g., hyperbolic optical properties. Herein, self-assembled HfO 2 -Au nanocomposites with ultra-fine vertically aligned Au nanopillars (as fine as 3 nm in diameter) embedded in a HfO 2 matrix were fabricated using a one-step self-assembly process. The film crystallinity and pillar uniformity can be obviously improved by adding an ultra-thin TiN-Au buffer layer during the growth. Here, the HfO 2 -Au hybrid VAN films show an obvious plasmonic resonance at 480 nm, which is much lower than the typical plasmonic resonance wavelength of Au nanostructures, and is attributed to the well-aligned ultra-fine Au nanopillars. Coupled with the broad hyperbolic dispersion ranging from 1050 nm to 1800 nm in wavelength, and unique dielectric HfO 2 , this nanoscale hybrid plasmonic metamaterial presents strong potential for the design of future integrated optical and electronic switching devices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Pathway complexity in fibre assembly: from liquid crystals to hyper-helical gelmorphs

Pathway complexity results in unique materials from the same components according to the assembly conditions. Here a chiral acyl-semicarbazide gelator forms three different gels of contrasting fibre morphology (termed ‘gelmorphs’) as well as lyotropic liquid crystalline droplets depending on the assembly pathway. The gels have morphologies that are either hyperhelical (HH-Gel), tape-fibre (TF-Gel) or thin fibril derived from the liquid crystalline phase (LC-Gels) and exhibit very different rheological properties. The gelator exists as three slowly interconverting conformers in solution. All three gels are comprised of an unsymmetrical, intramolecular hydrogen bonded conformer. The kinetics show that formation of the remarkable HH-Gel is cooperative and is postulated to involve association of the growing fibril with a non-gelling conformer. This single molecule dynamic conformational library shows how very different materials with different morphology and hence very contrasting materials properties can arise from pathway complexity as a result of emergent interactions during the assembly process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗