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NASA NTRS2025

Measuring Unique Contextual Factors: Group Living Skills

BACKGROUND The Human Factors and Behavioral Performance Exploration Measures (HFBP-EM) suite is a set of standardized measures used to assess behavioral health and performance risks related to future exploration-class space missions. During the HFBP-EM suite development, the importance of assessing unique contextual factors to understand the drivers of team dynamics was identified. Group living skills are a unique workplace skill which applies to those coworkers who live and work together. As mission lengths become longer, the line between work and non-work life may blur. Extreme living conditions such as spaceflight can result in increased stress over time, negatively impact mood and well-being, decrease team cohesion and increase conflict, deteriorate task performance, and potentially reduce mission success [1]. With no breaks in their isolated and confined environment possible, living with a messy, inconsiderate crewmember can add to the stress. Alternatively, crews with good group living skills may support one another, mitigating the negative effects of the extreme environment. There was no direct measure of group living skills. This work sought to fill this measurement gap and collect data related to group living in isolated, confined, extreme (ICE) environments. METHODS Group living skills as an astronaut competency area were developed with the input of experts familiar with ICE environments. Distinct aspects of this competency were reviewed and discussed by a NASA-invited group of spaceflight experts in 2015 to identify individual and team behavioral health and performance measures for operational environments. This work resulted in a 5-item measure focused on group living experiences with each crewmember (or the crew as a whole). A 6th item asks whether an individual would go on another mission with a particular crewmember or crew as a measure of future-oriented group living, or team viability. The measure was deployed in 24 teams living and working together in isolated and confined environments (e.g., International Space Station, space mission simulation analogs). RESULTS & DISCUSSION In this presentation, we will summarize results which indicate the Group Living Skills (GLS) Survey is a reliable, valid, and operationally feasible measure. Reliability was evaluated in several ways. Two-way multilevel mixed models revealed strong repeated measures reliability (ICC2 = .902, Omega between = .954). Reliability of change within teams was strong (Rc = .81). Factor analysis showed a consistent two-factor structure when individuals rated either the whole crew, all individuals, just peers, or a focal roommate. The latter used a sociometric approach to rating the GLS of the roommates. The two factors were tidiness and being considerate of others. We assessed the criterion-related validity of GLS, by examining GLS operationalized as the team-level aggregated GLS Survey scores as a predictor of team viability, team cohesion, and team performance. We used generalized mixed models to account for the repeated measures and longitudinal data. The marginal R2 change was used to determine the extent to which GLS were related to the team outcomes while controlling for mission day and campaign. Results suggested GLS was strongly related to team viability (marginal R2 change = .40), team cohesion (marginal R2 change = 0.28), social cohesion (marginal R2 change = 0.25), and moderately related to task cohesion (marginal R2 change = 0.18). GLS scores had a small relationship with team performance (marginal R2 change = .08). Results support GLS as a measure that can be used to capture group living skills of crews who live and work together in ICE. Because the items were written to be broadly applicable, less extreme environments with teams living and working together for some length of time also benefit from this measure (e.g., college roommates, camps). See Landon et al. (2024) for full results [2]. SUMMARY We report reliability and validity evidence for a new measure that assesses the Group Living Skills for teams that live and work in operational environments such as spaceflight.

J C W Miller↗
DOE OSTI2020

Insights into the Nanostructure, Solvation, and Dynamics of Liquid Electrolytes through Small-Angle X-Ray Scattering

The fundamental understanding of nanostructures of liquid electrolytes is expected to enable transformative gains in electrochemical energy storage capacities. However, the solvation structures and molecular dynamics in electrolytes are hard to probe, which limits further performance improvements in macroscopic properties such as ionic conductivity, viscosity, and stability. Small-angle X-ray scattering (SAXS), a non-destructive method for nanostructures characterization in liquids, offers a unique perspective on molecular clusters, anion-cation pairs, solvation sheath, percolating network, aggregates, and domain sizes of electrolytes. Notably, the SAXS method has excellent time-resolution, enabling the study of molecular dynamics by operando characterization. This review focuses on the microscopic understanding of liquid electrolytes by SAXS and operando SAXS. The unique capabilities of X-ray scattering for intra- and inter-molecular relationship and nanostructure characterization of electrolytes are highlighted.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

An optimal serum-free defined condition for in vitro culture of kidney organoids

Kidney organoid is an emerging topic of importance for research in kidney development and regeneration. Conventional culture systems for kidney organoids reported thus far use culture media containing serum, which may compromise our understanding and the potential clinical applicability of the organoid system. In our present study, we tested two serum-free culture conditions and compared their suitability for the maintenance and growth of kidney organoids in culture. One of the serum-free culture conditions was the combination of keratinocytes serum free medium (KSFM) with knockout serum replacement (KSR) (KSFM + KSR), and the other was the combination of knockout DMEM/F12 (KD/F12) and KSR (KD/F12 + KSR). With cell aggregates derived from E12.5 mouse embryonic kidneys, we found that KD/F12 + KSR was superior to KSFM + KSR in promoting the growth of the aggregate with expansion of Six2{sup +} nephron progenitor cells (NPC) and elaborated ureteric branching morphogenesis. With KD/F12 + KSR, we found that lower concentrations of KSR at 5–10% were superior to a higher concentration (20%) in promoting the growth of aggregates without affecting the expression levels of NPC marker genes. We also found that NPC in aggregates retained their differentiation potential to develop nephron tubules through mesenchyme-to-epithelial transition (MET), after being maintained in culture under these conditions for up to 7 days. In conclusion, we have identified a defined serum-free culture condition suitable for the maintenance and growth of kidney organoids that retain the differentiation potential to develop nephron structures. This defined serum-free culture condition may serve as a useful platform for further investigation of kidney organoids in vitro.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Effect of preparation methods on dispersion stability and electrochemical performance of graphene sheets

Chemical exfoliation is one of the most important strategies for preparing graphene. The aggregation of graphene sheets severely prevents graphene from exhibiting excellent properties. However, there are no attempts to investigate the effect of preparation methods on the dispersity of graphene sheets. In this study, three chemical exfoliation methods, including Hummers method, modified Hummers method, and improved method, were used to prepare graphene sheets. The influence of preparation methods on the structure, dispersion stability in organic solvents, and electrochemical properties of graphene sheets were investigated. Fourier transform infrared microscopy, Raman spectra, transmission electron microscopy, and UV–vis spectrophotometry were employed to analyze the structure of the as-prepared graphene sheets. The results showed that graphene prepared by improved method exhibits excellent dispersity and stability in organic solvents without any additional stabilizer or modifier, which is attributed to the completely exfoliation and regular structure. Moreover, cyclic voltammetric and electrochemical impedance spectroscopy measurements showed that graphene prepared by improved method exhibits superior electrochemical properties than that prepared by the other two methods. - Graphical abstract: Graphene oxides with different oxidation degree were obtained via three methods, and then graphene with different crystal structures were created by chemical reduction of exfoliated graphene oxides. - Highlights: • Graphene oxides with different oxidation degree were obtained via three oxidation methods. • The influence of oxidation methods on microstructure of graphene was investigated. • The effect of oxidation methods on dispersion stability of graphene was investigated. • The effect of oxidation methods on electrochemical properties of graphene was discussed.

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

Viscous flow properties and hydrodynamic diameter of phenothiazine-based redox-active molecules in different supporting salt environments

We report viscous flow properties of a redox-active organic molecule, N-(2-(2-methoxyethoxy)ethyl)phenothiazine (MEEPT), a candidate for non-aqueous redox flow batteries, and two of its radical cation salts. A microfluidic viscometer enabled the use of small sample volumes in determining viscosity as a function of shear rate and concentration in the non-aqueous solvent, acetonitrile, both with and without supporting salts. All solutions tested show Newtonian behavior over shear rates of up to 30 000 s−1, which was rationalized by scaling arguments for the diffusion-based relaxation time of a single MEEPT molecule without aggregation. Neat MEEPT is flowable but with a large viscosity (412 mPa⋅s at room temperature), which is ∼1000 times larger than that of acetonitrile. MEEPT solutions in acetonitrile have low viscosities; at concentrations up to 0.5 M, the viscosity increases by less than a factor of two. From concentration-dependent viscosity measurements, molecular information was inferred from intrinsic viscosity (hydrodynamic diameter) and the Huggins coefficient (interactions). Model fit credibility was assessed using the Bayesian Information Criterion. It is found that the MEEPT and its charged cations are “flowable” and do not flocculate at concentrations up to 0.5 M. MEEPT has a hydrodynamic diameter of around 8.5 Å, which is almost insensitive to supporting salt and state of charge. This size is comparable to molecular dimensions of single molecules obtained from optimized structures using density functional theory calculations. The results suggest that MEEPT is a promising candidate for redox flow batteries in terms of its viscous flow properties.

Wang, Yilin (ORCID:0000000316102995)↗
DOE OSTI2020

Adsorption of Non-Ionic Surfactant and Monoclonal Antibody on Siliconized Surface Studied by Neutron Reflectometry

The adsorption of monoclonal antibodies (mAbs) on hydrophobic surfaces is known to cause protein aggregation and degradation. Therefore, surfactants, such as Poloxamer 188, are widely used in therapeutic formulations to stabilize mAbs and protect mAbs from interacting with liquid-solid interfaces. Here, the adsorption of Poloxamer 188, one mAb and their competitive adsorption on a model hydrophobic siliconized surface is investigated with neutron scattering coupled with contrast variation to determine the molecular structure of adsorbed layers for each case. Small angle neutron scattering measurements of the affinity of Poloxamer 188 to this mAb indicate that there is negligible binding at these solution conditions. Neutron reflectometry measurements of the mAb show irreversible adsorption on the siliconized surface, which cannot be washed off with neat buffer. Poloxamer 188 can be adsorbed on the surface already occupied by mAb, which enables partial removal of some adsorbed mAb by washing with buffer. The adsorption of the surfactant introduces significant conformational changes for mAb molecules that remain on the surface. In contrast, if the siliconized surface is first saturated with the surfactant, no adsorption of mAb is observed. Competitive adsorption of mAb and Poloxamer 188 from solution leads to a surface dominantly occupied with surfactant molecules, whereas only a minor amount of mAb absorbs. These findings clearly indicate that Poloxamer 188 can protect against mAb adsorption as well as modify the adsorbed conformation of previously adsorbed mAb.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Stability, Composition, and Core-Shell Particle Structure of Uranium(IV)-Silicate Colloids

Uranium is typically the most abundant radionuclide by mass in radioactive wastes and is a significant component of effluent streams at nuclear facilities. Actinide(IV) (An(IV)) colloids formed via various pathways, including corrosion of spent nuclear fuel, have the potential to greatly enhance the mobility of poorly soluble An(IV) forms, including uranium. This is particularly important in conditions relevant to decommissioning of nuclear facilities and the geological disposal of radioactive waste. Previous studies have suggested that silicate could stabilize U(IV) colloids. Here the formation, composition, and structure of U(IV)-silicate colloids under the alkaline conditions relevant to spent nuclear fuel storage and disposal were investigated using a range of state of the art techniques. The colloids are formed across a range of pH conditions (9-10.5) and silicate concentrations (2-4 mM) and have a primary particle size 1-10 nm, also forming suspended aggregates <220 nm. X-ray absorption spectroscopy, ultrafiltration, and scanning transmission electron microscopy confirm the particles are U(IV)-silicates. Additional evidence from X-ray diffraction and pair distribution function data suggests the primary particles are composed of a UO2-rich core and a U-silicate shell. U(IV)-silicate colloids formation correlates with the formation of U(OH)3(H3SiO4)3 2- complexes in solution indicating they are likely particle precursors. Finally, these colloids form under a range of conditions relevant to nuclear fuel storage and geological disposal of radioactive waste and represent a potential pathway for U mobility in these systems.

Neill, Thomas↗
DOE OSTI2018

Enhanced scattering induced by electrostatic correlations in concentrated solutions of salt-free dipolar and ionic polymers

Here, we present a generalized theory for studying the static monomer density-density correlation function (structure factor) in concentrated solutions and melts of dipolar as well as ionic polymers. The theory captures effects of electrostatic fluctuations on the structure factor and provides insights into the origin of experimentally observed enhanced scattering at ultralow wavevectors in salt-free ionic polymers. It is shown that the enhanced scattering can originate from a coupling between the fluctuations of electric polarization and monomer density. Local and non-local effects of the polarization resulting from finite sized permanent dipoles and ion-pairs in dipolar and charge regulating ionic polymers, respectively, are considered. Theoretical calculations reveal that, similar to the salt-free ionic polymers, the structure factor for dipolar polymers can also exhibit a peak at a finite wavevector and enhanced scattering at ultralow wavevectors. Although consideration of dipolar interactions leads to attractive interactions between monomers, the enhanced scattering at ultralow wavevectors is predicted solely on the basis of the electrostatics of weakly inhomogeneous dipolar and ionic polymers without considering the effects of any aggregates or phase separation. Thus, we conclude that neither aggregation nor phase separation is necessary for observing the enhanced scattering at ultralow wavevectors in salt-free dipolar and ionic polymers. For charge regulating ionic polymers, it is shown that electrostatic interactions between charged monomers get screened with a screening length, which depends not only on the concentration of “free” counterions and coions, but also on the concentration of “adsorbed” ions on the polymer chains. Qualitative comparisons with the experimental scattering curves for ionic and dipolar polymer melts are presented using the theory developed in this work.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2002

Countering Solutal Buoyant Convection with High Magnetic Fields

An important component in biotechnology, particularly in the area of protein engineering and rational drug design is the knowledge of the precise three-dimensional molecular structure of proteins. The quality of structural information obtained from X-ray diffraction methods is directly dependent on the degree of perfection of the protein crystals. As a consequence, the growth of high quality macromolecular crystals for diffraction analyses has been the central focus for biochemist, biologists, and bioengineers. Macromolecular crystals are obtained from solutions that contain the crystallizing species in equilibrium with higher aggregates, ions, precipitant, other possible phases of the protein, foreign particles, the walls of the container, and a likely host of other impurities. By changing transport modes in general, i.e., reduction of convection and sedimentation, as is achieved in microgravity, we have been able to dramatically effect the movement and distribution of macromolecules in the fluid, and thus their transport, formation of crystal nuclei, and adsorption to the crystal surface. While a limited number of high quality crystals from space flights have been obtained, as the recent National Research Council (NRC) review of the NASA microgravity crystallization program pointed out, the scientific approach and research in crystallization of proteins has been mainly empirical yielding inconclusive results. We postulate that we can reduce convection in ground-based experiments and we can understand the different aspects of convection control through the use of strong magnetic fields and field gradients. We postulate that limited convection in a magnetic field will provide the environment for the growth of high quality crystals. The approach exploits the variation of fluid magnetic susceptibility with concentration for this purpose and the convective damping is realized by appropriately positioning the crystal growth cell so that the magnetic susceptibility force counteracts terrestrial gravity. The general objective is to test the hypothesis of convective control using a strong magnetic field and magnetic field gradient and to understand the nature of the various forces that come into play. Specifically we aim to delineate causative factors and to quantify them through experiments, analysis and numerical modeling. The paper will report on the current status of the investigation and discuss results from the experimental and modeling efforts.

Ramachandran, N.↗
NASA NTRS2003

Using Strong Magnetic Fields to Control Solutal Convection

An important component in biotechnology, particularly in the area of protein engineering and rational drug design is the knowledge of the precise three-dimensional molecular structure of proteins. The quality of structural information obtained from X-ray diffraction methods is directly dependent on the degree of perfection of the protein crystals. As a consequence, the growth of high quality macromolecular crystals for diffraction analyses has been the central focus for biochemists, biologists, and bioengineers. Macromolecular crystals are obtained from solutions that contain the crystallizing species in equilibrium with higher aggregates, ions, precipitants, other possible phases of the protein, foreign particles, the walls of the container, and a likely host of other impurities. By changing transport modes in general, i.e., reduction of convection and sedimentation, as is achieved in microgravity , we have been able to dramatically affect the movement and distribution of macromolecules in the fluid, and thus their transport, formation of crystal nuclei, and adsorption to the crystal surface. While a limited number of high quality crystals from space flights have been obtained, as the recent National Research Council (NRC) review of the NASA microgravity crystallization program pointed out, the scientific approach and research in crystallization of proteins has been mainly empirical yielding inconclusive results. We postulate that we can reduce convection in ground-based experiments and we can understand the different aspects of convection control through the use of strong magnetic fields and field gradients. We postulate that limited convection in a magnetic field will provide the environment for the growth of high quality crystals. The approach exploits the variation of fluid magnetic susceptibility with concentration for this purpose and the convective damping is realized by appropriately positioning the crystal growth cell so that the magnetic susceptibility force counteracts terrestrial gravity. The general objective is to test the hypothesis of convective control using a strong magnetic field and magnetic field gradient and to understand the nature of the various forces that come into play. Specifically we aim to delineate causative factors and to quantify them through experiments, analysis and numerical modeling. The paper will report on the experimental results using paramagnetic salts and solutions in magnetic fields and compare them to analytical predictions.

Ramachandran, N.↗
NASA NTRS2011

Titan Haze

The Titan haze exerts a dominating influence on surface visibility and atmospheric radiative heating at optical and near-infrared wavelengths and our desire to understand surface composition and atmospheric dynamics provides a strong motivation to study the properties of the haze. Prior to the Cassini/Huygens missions the haze was known to be global in extent, with a hemispheric contrast asymmetry, with a complicated structure in the polar vortex region poleward of about 55 deg latitude, and with a distinct layer near 370 km altitude outside of the polar vortex at the time of the Voyager 2 flyby. The haze particles measured by the Pioneer and Voyager spacecraft were both highly polarizing and strongly forward scattering, a combination that seems to require an aggregation of small (several tens of nm radius) primary particles. These same properties were seen in the Cassini orbiter and Huygens Probe data. The most extensive set of optical measurements were made inside the atmosphere by the Descent Imager/Spectral Radiometer (DISR) instrument on the Huygens Probe. At the probe location as determined by the DISR measurements the average haze particle contained about 3000 primary particles whose radius is about 40 nm. Three distinct vertical regions were seen in the DISR data with differing particle properties. Refractive indices of the particles in the main haze layer resemble those reported by Khare et al. between O.3S and about 0.7 micron but are more absorbing than the Khare et al. results between 0.7 micron and the long-wavelength limit of the DISR spectra at 1.6 micron. These and other results are described by Tomasko et al., and a broader summary of results was given by Tomasko and West,. New data continue to stream in from the Cassini spacecraft. New data analyses and new laboratory and model results continue to move the field forward. Titan's 'detached' haze layer suffered a dramatic drop in altitude near equinox in 2009 with implications for the circulation and seasonal change in the stratosphere. The book chapter associated with this talk will also present new material on thermal-infrared data analysis and on new developments in laboratory work and haze microphysical modeling.

Anderson, Carrie M.↗
DOE OSTI2017

Stilbene Boronic Acids Form a Covalent Bond with Human Transthyretin and Inhibit Its Aggregation

Transthyretin (TTR) is a homotetrameric protein. Its dissociation into monomers leads to the formation of fibrils that underlie human amyloidogenic diseases. The binding of small molecules to the thyroxin-binding sites in TTR stabilizes the homotetramer and attenuates TTR amyloidosis. Herein, we report on boronic acid-substituted stilbenes that limit TTR amyloidosis in vitro. Assays of affinity for TTR and inhibition of its tendency to form fibrils were coupled with X-ray crystallographic analysis of nine TTR·ligand complexes. The ensuing structure–function data led to a symmetrical diboronic acid that forms a boronic ester reversibly with serine 117. This diboronic acid inhibits fibril formation by both wild-type TTR and a common disease-related variant, V30M TTR, as effectively as does tafamidis, a small-molecule drug used to treat TTR-related amyloidosis in the clinic. We conclude these findings establish a new modality for covalent inhibition of fibril formation and illuminate a path for future optimization.

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

First-Principles Simulations of CuCl in High-Temperature Water Vapor

Experimental data suggest that the solubility of copper in high-temperature water vapor is controlled by the formation of hydrated clusters of the form CuCl(H 2 O) n , where the average number of water molecules in the cluster generally increases with increasing density [Migdisov, A. A.; et al. Geochim. Cosmochim. Acta2014, 129, 33–53]. However, the precise nature of these clusters is difficult to probe experimentally. Moreover, there are some discrepancies between experimental estimates of average cluster size and prior simulation work [Mei, Y. Geofluids2018, 2018, 4279124]. Here, we have performed first-principles Monte Carlo (MC) and molecular dynamics (MD) simulations to explore these clusters in finer detail. We find that molecular dynamics is not the most appropriate technique for studying aggregation in vapor phases, even at relatively high temperatures. Specifically, our MD simulations exhibit substantial problems in adequately sampling the equilibrium cluster size distribution. In contrast, MC simulations with specialized cluster moves are able to accurately sample the phase space of hydrogen-bonding vapors. At all densities, we find a stable, slightly distorted linear H 2 O–Cu–Cl structure, which is in agreement with the earlier simulations, surrounded by a variable number of water molecules. The surrounding water molecules do not form a well-defined second solvation shell but rather a loose network of hydrogen-bonded water with molecular CuCl on the outside edge of the water cluster. We also find a broad distribution of hydration numbers, especially at higher densities. In contrast to previous simulation work but in agreement with experimental data, we find that the average hydration number substantially increases with increasing density. Moreover, the value of the hydration number depends on the choice of cluster definition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2018

Molecular Dynamics Simulations of Liquid and Polymer Electrolytes for Energy Storage Devices

Advancing beyond current lithium-ion technology is necessary in order to enable energy storage devices for electric airplanes. Electrolyte stability is a key limiting factor, yet the design of improved electrolytes remains a formidable challenge. Molecular dynamics (MD) simulations are a powerful tool for studying electrolytes, since they can be used to evaluate structural, thermodynamic, and transport properties, and can provide molecular-level detail often inaccessible to experimental techniques. Our computational materials groups at the NASA Ames Research Center has developed models and methods to accurately simulate both liquid and polymer electrolytes.We report the results from atomistic MD simulations of several electrolyte materials, with lithium salts dissolved in ionic liquids, dimethoxyethane (DME), and polyethylene oxide (PEO). For improved accuracy, we employ polarizable models, where each atom is given an environment-dependent atomic dipole. The simulations accurately predict bulk transport properties, including viscosity, diffusion, and ionic conductivity, in quantitative agreement with available experimental data. Moreover, the simulations provide important insights into the solvation structure of the lithium ions.We also report the results from coarse-grained MD simulations of polyanion electrolytes. In order to more efficiently capture the longer length- and time-scales of these systems, we employ a generic bead-spring model. These simulations provide important insight into how the polymer chain architecture and ionic interaction strengths affect the ionic aggregation behavior and cation dynamics. Despite the simplicity of the model, the simulations yield qualitative agreement with experimental data for similar systems.

Abbott, Lauren J.↗
DOE OSTI2019

Inhibiting and Remodeling Toxic Amyloid-Beta Oligomer Formation Using a Computationally Designed Drug Molecule That Targets Alzheimer’s Disease

Alzheimer’s disease (AD) is rapidly reaching epidemic status among a burgeoning aging population. Much evidence suggests the toxicity of this amyloid disease is most influenced by the formation of soluble oligomeric forms of amyloid β-protein, particularly the 42-residue alloform (Aβ42). Developing potential therapeutics in a directed, streamlined approach to treating this disease is necessary. Here we utilize the joint pharmacophore space (JPS) model to design a new molecule [AC0107] incorporating structural characteristics of known Aβ inhibitors, blood-brain barrier permeability, and limited toxicity. To test the molecule’s efficacy experimentally, we employed ion mobility mass spectrometry (IM-MS) to discover [AC0107] inhibits the formation of the toxic Aβ42 dodecamer at both high (1:10) and equimolar concentrations of inhibitor. Atomic force microscopy (AFM) experiments reveal that [AC0107] prevents further aggregation of Aβ42, destabilizes preformed fibrils, and reverses Aβ42 aggregation. This trend continues for long-term interaction times of 2 days until only small aggregates remain with virtually no fibrils or higher order oligomers surviving. Pairing JPS with IM-MS and AFM presents a powerful and effective first step for AD drug development. .

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2026

Computational Insights into the Salt-Induced Modulation of Electron Transporting Conjugated Polyelectrolytes

The morphological and electronic properties of conjugated polyelectrolytes (CPEs) are highly sensitive to their ionic environment and remain poorly understood. To elucidate structure–property relationships in CPEs, we investigate the role of salt concentration on CPE morphology and hole conductivity using a quantum mechanically informed coarse-grained (CG) model coupled with semiclassical rate theory. Under good solvent conditions, high salt concentration induces torsional disorder along the conjugated backbone, decreasing hole delocalization. In contrast, under poor solvent conditions, high salt concentration promotes CPE aggregation, leading to thicker fibers and increased hole mobilities. Collectively, this work characterizes the competing interactions governing CPE assembly and hole transport as a function of salt concentration, highlighting ion engineering as a powerful strategy for tailoring the properties of mixed-conducting polymers.

diseases↗
NASA NTRS1976

Decentralization, stabilization, and estimation of large-scale linear systems

In this short paper we consider three closely related aspects of large-scale systems: decentralization, stabilization, and estimation. A method is proposed to decompose a large linear system into a number of interconnected subsystems with decentralized (scalar) inputs or outputs. The procedure is preliminary to the hierarchic stabilization and estimation of linear systems and is performed on the subsystem level. A multilevel control scheme based upon the decomposition-aggregation method is developed for stabilization of input-decentralized linear systems Local linear feedback controllers are used to stabilize each decoupled subsystem, while global linear feedback controllers are utilized to minimize the coupling effect among the subsystems. Systems stabilized by the method have a tolerance to a wide class of nonlinearities in subsystem coupling and high reliability with respect to structural perturbations. The proposed output-decentralization and stabilization schemes can be used directly to construct asymptotic state estimators for large linear systems on the subsystem level. The problem of dimensionality is resolved by constructing a number of low-order estimators, thus avoiding a design of a single estimator for the overall system.

Siljak, D. D.↗
NASA NTRS1995

Cosmic dust synthesis by accretion and coagulation

The morphology of grains grown by accretion and coagulation is revaled by a new laboratory method of synthesizing cosmic dust analogs. Submicron carbon particles, grown by accretion of carbon atoms from a gas, have a spherical shape with a cauliflower-like surface and an internal micro-structure of radial columns. This shape is probably common for grains grown by accretion at a temperature well below the melting point. Coagulated grains, consisting of spheres that collided to form irregular strings, were also synthesized. Another shape we produced had a bumpy non- spherical morphology, like an interplanetary particle collected in the terrestrial stratosphere. Besides these isolated grains, large spongy aggregates of nanometer-size particles were also found for various experimental conditions. Grains were synthesized using ions to sputter a solid target, producing an atomic vapor at a low temperature. The ions were provided by a plasma, which also provided electrostatic levitation of the grains during their growth. The temporal development of grain growth was studied by extinguishing the plasma after various intervals.

Praburam, G.↗