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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Dehydration entropy drives liquid-liquid phase separation by molecular crowding

Complex coacervation driven liquid-liquid phase separation (LLPS) of biopolymers has been attracting attention as a novel phase in living cells. Studies of LLPS in this context are typically of proteins harboring chemical and structural complexity, leaving unclear which properties are fundamental to complex coacervation versus protein-specific. This study focuses on the role of polyethylene glycol (PEG)—a widely used molecular crowder—in LLPS. Significantly, entropy-driven LLPS is recapitulated with charged polymers lacking hydrophobicity and sequence complexity, and its propensity dramatically enhanced by PEG. Experimental and field-theoretic simulation results are consistent with PEG driving LLPS by dehydration of polymers, and show that PEG exerts its effect without partitioning into the dense coacervate phase. Furthermore, it is then up to biology to impose additional variations of functional significance to the LLPS of biological systems.

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

Graph Neural Network for Object Reconstruction in Liquid Argon Time Projection Chambers

This paper presents a graph neural network (GNN) technique for low-level reconstruction of neutrino interactions in a Liquid Argon Time Projection Chamber (LArTPC). GNNs are still a relatively novel technique, and have shown great promise for similar reconstruction tasks in the LHC. In this paper, a multihead attention message passing network is used to classify the relationship between detector hits by labelling graph edges, determining whether hits were produced by the same underlying particle, and if so, the particle type. The trained model is 84% accurate overall, and performs best on the EM shower and muon track classes. The model’s strengths and weaknesses are discussed, and plans for developing this technique further are summarised.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

High-Pressure Apparatus for Monitoring Solid–Liquid Phase Transitions

This work presents a new technique for observing the solid–liquid phase transformations in complex diesel fuel blends and diesel surrogates under high-pressure conditions intended to simulate those occurring in vehicle fuel injectors. A high-pressure apparatus based on a visual identification of freezing and thawing has been designed and built to monitor phase behavior and determine the crystallization temperature of complex fuels to predict wax precipitation. The proposed methodology was validated using pure substances—n-hexadecane (C16H34), cyclohexane (C6H12), and a binary cyclohexane/n-hexadecane mixture—all of which have been well-characterized previously. The crystallization temperatures of these compounds were measured from atmospheric pressure to 400 MPa for temperatures varying from 290 to 363 K and compared to those reported in the literature. The standard error of the estimated temperatures, based on a given pressure, between the experimental data obtained in this work was compared to data in the literature from Domanska et al. This methodology is being extended to investigate the properties of more complex fuel mixtures.

High-Pressure, phase change, diesel, solidificatio↗
DOE OSTI2024

Liquid state theory of the structure of model polymerized ionic liquids

We employ polymer integral equation theory to study a simplified model of semiflexible polymerized ionic liquids (PolyILs) that interact via hard core repulsions and short range screened Coulomb interactions. The multi-scale structure in real and Fourier space of PolyILs (ions chosen to mimic Li, Na, K, Br, PF 6 , and TFSI) are determined as a function of melt density, Coulomb interaction strength, and ion size. Comparisons with a homopolymer melt, a neutral polymer–solvent-like athermal mixture, and an atomic ionic liquid are carried out to elucidate the distinct manner that ions mediate changes of polymer packing, the role of excluded volume effects, and the influence of chain connectivity, respectively. The effect of Coulomb strength depends in a rich manner on ion size and density, reflecting the interplay of steric packing, ion adsorption, and charge layering. Ion-mediated bridging of monomers is found, which intensifies for larger ions. Intermediate range charge layering correlations are characterized by a many-body screening length that grows with PolyIL density, cooling, and Coulomb strength, in disagreement with Debye–Hückel theory, but in accord with experiments. Qualitative differences in the collective structure, including an ion-size-dependent bifurcation of the polymer structure factor peak and pair correlation function, are predicted. The monomer cage order parameter increases significantly, but its collective ion counterpart decreases, as ions become smaller. Such behaviors allow one to categorize PolyILs into two broad classes of small and large ions. Furthermore, dynamical implications of the predicted structural results are qualitatively discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

TDP-43 α-helical structure tunes liquid–liquid phase separation and function

Liquid–liquid phase separation (LLPS) is involved in the formation of membraneless organelles (MLOs) associated with RNA processing. The RNA-binding protein TDP-43 is present in several MLOs, undergoes LLPS, and has been linked to the pathogenesis of amyotrophic lateral sclerosis (ALS). While some ALS-associated mutations in TDP-43 disrupt self-interaction and function, here we show that designed single mutations can enhance TDP-43 assembly and function via modulating helical structure. Using molecular simulation and NMR spectroscopy, we observe large structural changes upon dimerization of TDP-43. Two conserved glycine residues (G335 and G338) are potent inhibitors of helical extension and helix–helix interaction, which are removed in part by variants at these positions, including the ALS-associated G335D. Substitution to helix-enhancing alanine at either of these positions dramatically enhances phase separation in vitro and decreases fluidity of phase-separated TDP-43 reporter compartments in cells. Furthermore, G335A increases TDP-43 splicing function in a minigene assay. Therefore, the TDP-43 helical region serves as a short but uniquely tunable module where application of biophysical principles can precisely control assembly and function in cellular and synthetic biology applications of LLPS.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Hopfions, heliknotons, skyrmions, torons and both abelian and nonabelian vortices in chiral liquid crystals

Widely known for their uses in displays and electro-optics, liquid crystals are more than just technological marvels. They vividly reveal the topology and structure of various solitonic and singular field configurations, often markedly resembling the ones arising in many field theories and in the areas ranging from particle physics to optics, hard condensed matter and cosmology. In this review, we focus on chiral nematic liquid crystals to show how these experimentally highly accessible systems provide valuable insights into the structure and behavior of fractional, full, and multi-integer two-dimensional skyrmions, dislocations and both abelian and non-abelian defect lines, as well as various three-dimensionally localized, often knotted structures that include hopfions, heliknotons, torons and twistions. Finally, we provide comparisons of some of these field configurations with their topological counterparts in chiral magnets, discussing close analogies between these two condensed matter systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Angular dependent measurement of electron-ion recombination in liquid argon for ionization calorimetry in the ICARUS liquid argon time projection chamber

This paper reports on a measurement of electron-ion recombination in liquid argon in the ICARUS liquid argon time projection chamber (LArTPC). A clear dependence of recombination on the angle of the ionizing particle track relative to the drift electric field is observed. An ellipsoid modified box (EMB) model of recombination describes the data across all measured angles. These measurements are used for the calorimetric energy scale calibration of the ICARUS TPC, which is also presented. The impact of the EMB model is studied on calorimetric particle identification, as well as muon and proton energy measurements. Accounting for the angular dependence in EMB recombination improves the accuracy and precision of these measurements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

A Technique for Estimating Liquid Droplet Diameter and Liquid Water Content in Stratocumulus Clouds Using Radar and Lidar Measurements

This paper describes a technique for estimating the liquid water content (LWC) and a characteristic particle diameter in stratocumulus clouds using radar and lidar observations. The uncertainty in LWC estimate from radar and lidar measurements is significantly reduced once the characteristic particle diameter is known. The technique is independent of the drop size distribution. It is applicable for a broad range of W-band reflectivity Z between -30 and 0 dBZ and all values of lidar backscatter β observations. No partitioning of cloud or drizzle is required on the basis of an arbitrary threshold of Z as in prior studies. A method for estimating droplet diameter and LWC was derived from the electromagnetic simulations of radar and lidar observations. In situ stratocumulus cloud and drizzle probe spectra were input to the electromagnetic simulation. The retrieved droplet diameter and LWC were validated using in situ measurements from the southeastern Pacific Ocean. The retrieval method was applied to radar and lidar measurements from the northeastern Pacific. Uncertainty in the retrieved droplet diameter and LWC that are due to the measurement errors in radar and lidar backscatter measurements are 7% and 14%, respectively. The retrieved LWC was validated using the concurrent G-band radiometer estimates of the liquid water path.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Investigation of Nucleation and Growth at a Liquid–Liquid Interface by Solvent Exchange and Synchrotron Small-Angle X-Ray Scattering

Hybrid nanomaterials possess complex architectures that are driven by a self-assembly process between an inorganic element and an organic ligand. The properties of these materials can often be tuned by organic ligand variation, or by swapping the inorganic element. This enables the flexible fabrication of tailored hybrid materials with a rich variety of properties for technological applications. Liquid-liquid interfaces are useful for synthesizing these compounds as precursors can be segregated and allowed to interact only at the interface. Although procedurally straightforward, this is a complex reaction in an environment that is not easy to probe. Here, we explore the interfacial crystallization of mithrene, a supramolecular multi-quantum well. This material sandwiches a well-defined silver-chalcogenide layer between layers of organic ligands. Controlling mithrene crystal size and morphology to be useful for applications requires understanding details of its crystal growth, but the specific mechanism for this reaction remain only lightly investigated. We performed a study of mithrene crystallization at an oil-water interfaces to elucidate how the interfacial free energy affects nucleation and growth. We exchanged the oil solvent on the basis of solvent viscosity and surface tension, modifying the dynamic contact angle and interfacial free energy. We isolated and characterized the reaction byproducts via scanning electron microscopy (SEM). We also developed a high-throughput small angle X-ray scattering (SAXS) technique to measure crystallization at short reaction timescales (minutes). Our results showed that modifying interfacial surface energy affects both the reaction kinetics and product size homogeneity and yield. Our SAXS measurements reveal the onset of crystallinity after only 15 min. These results provide a template for exploring directed synthesis of complex materials via experimental methods.

Schriber, Elyse A.↗
DOE OSTI2023

Theory-Enabled High-Throughput Screening of Ion Dissociation Explains Conductivity Enhancements in Diluted Ionic Liquid Mixtures

The growing demand for room-temperature ionic liquids (RTILs) for energy applications necessitates the development of an efficient screening platform. Here, in this study, we successfully developed a fully automated high-throughput RTIL screening platform specifically designed for assessing ionic conductivity. By utilizing the 96 wells of a microtiter plate as individual electrolysis cells, we measured the ionic conductivity of 22 different RTILs, encompassing various combinations of cations and anions, and benchmarked the values with existing literature. We also employed the screening platform to investigate the conductivities of RTIL mixtures with a nonaqueous solvent, ethylene glycol (EG). Specific combinations of RTILs with EG result in approximately 200% enhancement in the conductivity values compared to the pure RTILs. To understand the underlying mechanisms responsible for this enhancement, we developed a theoretical framework for ionic conductivity that considers factors such as the degree of dissociation, viscous forces, and molal volume of the RTIL-EG mixtures. The optimized electrolyte mixture was then employed in the migration-assisted moisture gradient (MAMG) CO 2 capture process to study the effects of improved ionic conductivity on the energy efficiency of the process. Notably, the enhanced conductivity of the RTIL-EG mixture led to a nearly 50% reduction in energy consumption for capturing CO 2 . These outcomes highlight the effectiveness of our strategy in screening RTILs and improving existing processes. Moreover, this fully automated high-throughput setup, combined with the developed theoretical framework, provides a comprehensive platform for screening and studying RTIL mixtures with different solvents, enabling their application in various fields.

25 ENERGY STORAGE↗
DOE OSTI2024

Evaluation of liquid metal embrittlement of F82H and 4340 steels in liquid lithium

Here, to evaluate the liquid metal embrittlement (LME) susceptibility of F82H, a reduced activation ferritic-martensitic (RAFM) steel, a testing procedure using hollow cylindrical tensile specimens was used. Tensile tests are compared between specimens filled with argon and lithium at 200 °C. To validate the procedure, initial testing was performed on type 4340 steel, which is well-known to exhibit LME. Compared to 4340 steel, F82H only showed minor effects of Li exposure, including pre-testing exposures with Li at 400 °C for 1 h and 500 °C for 500 h. Furthermore, changing the strain rate or tensile test temperature also did not show significant embrittlement.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

How Do Ionic Liquids “Fold” Ionenes? Computational and Experimental Analysis of Imidazolium Polymers Based on Ether and Alkyl Chain Variations Dissolved in an Ionic Liquid

Molecular dynamics (MD) simulations and complementary experiments are used here to understand the inter- and intramolecular structure and conformational properties of ionenes (i.e., cationic polymers formed from condensation reactions) dissolved in an ionic liquid (IL), 1-ethyl-3-methylimidazolium bistriflimide [C 2 mim + ][Tf 2 N - ]. The simulated structural properties are benchmarked against experimental analyses of these same polymers, mainly using dynamic light scattering (DLS) experiments. Four different imidazolium ionenes are considered, corresponding to variations in the chemistry and structure of the repeat units including: (1) poly (decylimidazolium) (PD 10 ); (2) poly (tetraethyleneglycolimidazolium) (PE 10 ); (3) alternating copolymer (P(ED) 5 ); and (4) a block copolymer (PE 5 D 5 ). Detailed computational analyses of the polymer structure and conformational properties were performed, including the radius of gyration, end-to-end distance, torsional distributions, and site-site and spatial distribution functions. Overall, there is a competition between intramolecular associations between the imidazolium groups and the ether sites in the polymers versus the intermolecular interactions of the polymer imidazolium groups with the surrounding anion molecules. The polymer with only ether linkages (PE 10 ) results in the most intramolecular interactions, leading to significant coiling behavior and chain contraction. These strong interactions reduce chain flexibility, but they also result in much more linear chain configurations and alignment of the imidazolium groups. The polymer structure is strongly affected as the concentration of alkyl groups is increased, and we find that the polymer architecture (alternating versus block copolymer) also has an important influence. Furthermore, these detailed observations are important for understanding the connection between the molecular design of imidazolium polymers and their emergent structural properties, which could lead to unique opportunities for creating polymer composites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗