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At least 415 records · Page 23

All sources NASA NTRS DOE OSTI

DOE OSTI2025

Structure–Function Relationships in Sequence-Controlled Copolymers for Rare Earth Element Chelation

The ability to tune material function through primary sequence is a defining feature of biological macromolecules, allowing precise control over structure and target interactions in complex aqueous environments. However, translating sequence–structure–function relationships to synthetic macromolecules is challenging due to their dispersity in sequence, conformation, and composition. Here, we report systematic studies of amphiphilic polymer chelators designed to probe how composition and patterning influence binding affinity and selectivity for rare earth elements (REEs), a series of technologically relevant metals with challenging separation profiles. A library of copolymers varying hydrophobic monomer composition and patterning was synthesized via reversible addition–fragmentation chain transfer (RAFT) polymerization, spanning statistical, gradient, and block architectures. REE binding was quantified using a high-throughput colorimetric assay, and reconstruction of polymer ensembles using kinetic stochastic simulations enabled quantitative comparisons of sequence heterogeneity, linking local monomer colocalization to emergent REE binding. Further, we investigated the role of different hydrophobic comonomers in tuning metal coordination, with binding trends linked to structural features that influence binding site desolvation. Complementary dynamic light scattering (DLS) and small-angle X-ray scattering (SAXS) measurements showed that both polymer and monomer architecture modulate metal-induced conformational changes, and that multichain assembly behavior emerges beyond critical hydrophobic thresholds. Sequence control also altered REE selectivity, with nonmonotonic differences observed across compositionally identical polymers with different sequence architectures. Together, these findings establish design principles that connect polymer sequence and structure to binding performance, guiding the design of macromolecular chelators with enhanced affinity and selectivity for applications in separations, sensing, and catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Elucidation of Marcus Relationships for Hydride Transfer Reactions Involving Transition Metal Hydrides

The rate of hydride transfer from three Ir hydride complexes of the type Cp*Ir( R bpy)H + (Cp* = C 5 Me 5 ; R bpy = 4,4′-R-2,2′-bipyridine, R = OMe, H, CO 2 Me) to six N-methylacridinium ( R Acr + ) acceptors with electronically different substituents in the 2- or 2,7-positions were measured. Using the thermodynamic hydricity of the donors and the hydride affinity of the acceptors the thermodynamic driving forces for hydride transfer were determined. Brønsted plots, which correlate kinetic and thermodynamic hydricity, demonstrate distinct linear free energy relationships for each complex, with different Brønsted α values. Thus, at the same driving force hydride transfer from Cp*Ir( OMe bpy)H + is faster than for Cp*Ir(bpy)H + or Cp*Ir( CO2Me bpy)H + . Experimental and computational analyses are consistent with a concerted hydride transfer mechanism for all Ir complexes. As the thermodynamic driving force increases an earlier transition state is observed and all transition states also include π-stacking interactions between the donor and acceptor, which likely contribute to the different α values. The experimental data fits well to the Marcus model, enabling the determination of reorganization energies (λ) that range from 58 to 69 kcal mol -1 . These are lower than λ values for hydride transfer reactions involving organic donors and acceptors. This work provides a rare example of the correlation of kinetic and thermodynamic hydricity using only experimental data and shows that hydride transfer reactions involving metal hydrides can follow Marcus theory. Furthermore, the findings offer insight into controlling metal-catalyzed hydride transfer reactions, which is valuable for designing improved systems for a range of transformations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Artificial Neural Network Models for Octane Number and Octane Sensitivity: A Quantitative Structure Property Relationship Approach to Fuel Design

Octane sensitivity (OS), defined as the research octane number (RON) minus the motor octane number (MON) of a fuel, has gained interest among researchers due to its effect on knocking conditions in internal combustion engines. Compounds with a high OS enable higher efficiencies, especially within advanced compression ignition engines. RON/MON must be experimentally tested to determine OS, requiring time, funding, and specialized equipment. Thus, predictive models trained with existing experimental data and molecular descriptors (via quantitative structure-property relationships (QSPRs)) would allow for the preemptive screening of compounds prior to performing these experiments. Here, the present work proposes two methods for predicting the OS of a given compound: using artificial neural networks (ANNs) trained with QSPR descriptors to predict RON and MON individually to compute OS (derived octane sensitivity (dOS)), and using ANNs trained with QSPR descriptors to directly predict OS. Twenty-five ANNs were trained for both RON and MON and their test sets achieved an overall 6.4% and 5.2% error, respectively. Twenty-five additional ANNs were trained for both dOS and OS; dOS calculations were found to have 15.3% error while predicting OS directly resulted in 9.9% error. A chemical analysis of the top QSPR descriptors for RON/MON and OS is conducted, highlighting desirable structural features for high-performing molecules and offering insight into the inner mathematical workings of ANNs; such chemical interpretations study the interconnections between structural features, descriptors, and fuel performance showing that connectivity, structural diversity, and atomic hybridization consistently drive fuel performance.

09 BIOMASS FUELS↗

DOE OSTI2022

Building Structure-Property Relationships of Cycloalkanes in Support of Their Use in Sustainable Aviation Fuels

In 2018 13.7 EJ of fuel were consumed by the global commercial aviation industry. Worldwide, demand will increase into the foreseeable future. Developing Sustainable Aviation Fuels (SAFs), with decreased CO 2 and soot emissions, will be pivotal to the on-going mitigation efforts against global warming. Minimizing aromatics in aviation fuel is desirable because of the high propensity of aromatics to produce soot during combustion. Because aromatics cause o-rings to swell, they are important for maintaining engine seals, and must be present in at least 8 vol% under ASTM-D7566. Recently, cycloalkanes have been shown to exhibit some o-ring swelling behavior, possibly making them an attractive substitute to decrease the aromatic content of aviation fuel. Cycloalkanes must meet specifications for a number of other physical properties to be compatible with jet fuel, and these properties can vary greatly with the cycloalkane chemical structure, making their selection difficult. Building a database of structure-property relationships (SPR) for cycloalkanes greatly facilitates their furthered inclusion into aviation fuels. The work presented in this paper develops SPRs by building a data set that includes physical properties important to the aviation industry. The physical properties considered are energy density, specific energy, melting point, density, flashpoint, the Hansen solubility parameter, and the yield sooting index (YSI). Further, our data set includes cycloalkanes drawn from the following structural groups: fused cycloalkanes, n-alkylcycloalkanes, branched cycloalkanes, multiple substituted cycloalkanes, and cycloalkanes with different ring sizes. In addition, a select number of cycloalkanes are blended into Jet-A fuel (POSF-10325) at 10 and 30 wt%. Comparison of neat and blended physical properties are presented. One major finding is that ring expanded systems, those with more than six carbons, have excellent potential for inclusion in SAFs. Our data also indicate that polysubstituted cycloalkanes have higher YSI values.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Insights from Femtosecond Transient Absorption Spectroscopy into the Structure–Function Relationship of Glyceline Deep Eutectic Solvents

This study aimed to determine the structure–function relationship (SFR) for ChCl–glycerol mixtures, a deep eutectic solvent (DES), by investigating their microscopic solvation dynamics and how it relates to their macroscopic properties across varying concentrations of ChCl. Femtosecond transient absorption (fs-TA) spectroscopy revealed two distinct solvation dynamics time constants: τ 1 , governed by glycerol–glycerol interactions, and τ 2 , dominated by the choline response. The τ 2 minimum at 25–30 mol % ChCl closely aligned with the eutectic composition (~33.33 mol % ChCl), where the glycerol network was the most organized and the choline ions exhibited the fastest relaxation. The viscosity decreased sharply up to ~25 mol % ChCl and then plateaued, while the conductivity increased monotonically with ChCl concentration, reflecting enhanced ionic mobility. The density decreased with both increasing ChCl concentration and temperature, indicating disrupted hydrogen bonding and reduced molecular packing. The polarity, measured using betaine-30 (B30) and the E T (30) polarity scale, increased steeply up to approximately 25 mol % ChCl before reaching a plateau. These findings identified the eutectic composition as the optimal concentration range for balancing stability, fluidity, conductivity, and enhanced dynamics within the glycerol system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1996

Dose-response relationships for resetting of human circadian clock by light

Since the first report in unicells, studies across diverse species have demonstrated that light is a powerful synchronizer which resets, in an intensity-dependent manner, endogenous circadian pacemakers. Although it is recognized that bright light (approximately 7,000 to 13,000 lux) is an effective circadian synchronizer in humans, it is widely believed that the human circadian pacemaker is insensitive to ordinary indoor illumination (approximately 50-300 lux). It has been proposed that the relationship between the resetting effect of light and its intensity follows a compressive nonlinear function, such that exposure to lower illuminances still exerts a robust effect. We therefore undertook a series of experiments which support this hypothesis and report here that light of even relatively low intensity (approximately 180 lux) significantly phase-shifts the human circadian pacemaker. Our results clearly demonstrate that humans are much more sensitive to light than initially suspected and support the conclusion that they are not qualitatively different from other mammals in their mechanism of circadian entrainment.

NASA Discipline Regulatory Physiology↗

NASA NTRS2015

Thermal Protection System Mass Estimating Relationships for Blunt-Body, Earth Entry Spacecraft

System analysis and design of any entry system must balance the level fidelity for each discipline against the project timeline. One way to inject high fidelity analysis earlier in the design effort is to develop surrogate models for the high-fidelity disciplines. Surrogate models for the Thermal Protection System (TPS) are formulated as Mass Estimating Relationships (MERs). The TPS MERs are presented that predict the amount of TPS necessary for safe Earth entry for blunt-body spacecraft using simple correlations that closely match estimates from NASA's high-fidelity ablation modeling tool, the Fully Implicit Ablation and Thermal Analysis Program (FIAT). These MERs provide a first order estimate for rapid feasibility studies. There are 840 different trajectories considered in this study, and each TPS MER has a peak heating limit. MERs for the vehicle forebody include the ablators Phenolic Impregnated Carbon Ablator (PICA) and Carbon Phenolic atop Advanced Carbon-Carbon. For the aftbody, the materials are Silicone Impregnated Reusable Ceramic Ablator (SIRCA), Acusil II, SLA-561V, and LI-900. The MERs are accurate to within 14% (at one standard deviation) of FIAT prediction, and the most any MER under predicts FIAT TPS thickness is 18.7%. This work focuses on the development of these MERs, the resulting equations, model limitations, and model accuracy.

mass estimating relationship (MER)↗

NASA NTRS2019

Air and Water Temperature Relationship and Growth of Hyacinth and Primrose

Temperature is a primary determining factor for plant growth and development so providing an appropriate temperature input is critically important for developing growth models. The Delta Region Areawide Aquatic Weed Project (DRAAWP), a USDA (US Dept. of Agriculture)-sponsored area-wide project including NASA Ames Research Center and State of California Department of Boating and Waterways, uses modeling to assess invasive aquatic plant impacts on ecosystem services in the Delta. Availability of continuous records for monitored temperature is limited and particularly in the case of water temperature the distribution of monitoring is inadequate. This work quantitatively defines the influence of air and water temperature in determining dominant growth rate processes for important floating aquatic invasive plants in the Delta. Since these plants function with portions submerged and above water we wanted to understand the relationship between root zone and shoot zone temperature and ability to use a single temperature inputs in DRAAWP models. Water Hyacinth and Primrose were gown in multiple controlled environment chamber studies with various combinations of root zone and shoot zone temperatures. Long-term growth studies provided integrated response of biomass accumulation and distribution within the canopy. Short-term gas exchange studies provide a time scale for responsiveness to temperature and a short-term study approach to evaluate temperature responses at various stages of canopy development.

Hyacinth↗

NASA NTRSDate not supplied

Mass Estimation Relationships for Conceptual Design of Blended-Wing-Body Cabin with Advanced Structures

Blended-Wing-Body (BWB) achieve a higher L/D than conventional tube and wing aircraft due to aerodynamic shaping of the non-circular pressure vessel that is made feasible through advanced composite technologies such as Pultruded Rod Stitched Efficient Unitized Structure (PRSEUS). Due to the relatively new nature of the BWB, sufficient historical data does not exist for conceptual aircraft designers to base their structural weight estimations on, especially for estimating weights of the pressurized cabin center body. This paper describes general parametric Mass Estimation Relationships (MERs) based on high fidelity finite element analysis using PRSEUS for estimating the weight of a BWB pressurized cabin structure that includes cabin area, center body sweep, fineness ratio, and take-off gross weight.

BWB↗

NASA NTRSDate not supplied

Mass Estimation Relationship for Conceptual Design of Blended-Wing-Body Cabin with Advanced Structures

Blended-Wing-Body (BWB) aircraft concepts achieve higher lift-to-drag ratios (L/D) than conventional tube and wing aircraft due to aerodynamic shaping of the non-circular pressure vessel that is made feasible using advanced composite technologies such as Pultruded Rod Stitched Efficient Unitized Structure (PRSEUS). Due to the relatively new nature of the BWB configuration, sufficient historical data is not readily available for conceptual aircraft designers to base their structural weight estimations on, especially for estimating weights of the pressurized cabin center body. This paper describes a general parametric Mass Estimation Relationship (MER) based on high fidelity Finite Element Analysis (FEA) using PRSEUS for conceptual weight estimation of a BWB pressurized cabin structure that includes cabin area, center body sweep, fineness ratio, span ratio, and take-off gross weight as parametric design variables.

PRSEUS↗

NASA NTRSDate not supplied

Mass Estimation Relationship for Conceptual Design of Blended-Wing-Body Cabin with Advanced Structures

BWB↗

DOE OSTI2020

Conformational Panorama and Chirality Controlled Structure–Energy Relationship in a Chiral Carboxylic Acid Dimer

Chirality recognition in dimers of tetrahydro-2-furoic acid (THFA) was studied in a conformer-specific manner using rotational spectroscopy and theoretical approaches. THFA shows a strong preference for the trans- over the cis-COOH configuration. Two drastically different scenarios are possible for the detectable (THFA) 2 : a kinetically preferred dimer bound by feeble interactions between two trans-THFAs or a thermodynamically favored dimer with a double hydrogen-bonded ring structure between two cis subunits. To identify the conformers responsible for the extremely dense rotational spectra observed, it was essential not only to locate several hundred homo/heterochiral (THFA) 2 minima in ab initio calculations but also to evaluate the energetic connectivities among the minima. The study further reveals an interesting chirality dependent structure-energy ordering relationship. A method for enantiomeric excess (ee) determination of THFA is presented using a recently proposed chiral self-tag approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Elucidation of Design Criteria for V‐based Redox Mediators: Structure‐Function Relationships that Dictate Rates of Heterogeneous Electron Transfer

Redox mediators are attractive solutions for addressing the stringent kinetic stipulations required for efficient energy conversion processes. In this work, we compare the electrochemical properties of four vanadium complexes, namely [V(acac) 3 ], [V 6 O 7 (OMe) 12 ], [ n Bu 4 N] 3 [V 6 O 13 (TRIS NO2 ) 2 ], and [ n Bu 4 N] 5 [V 18 O 46 (NO 3 )] in non-aqueous solutions on glassy carbon electrodes. The goal of this study is to investigate the electron transfer kinetics and diffusivity of these compounds under identical experimental conditions to develop an understanding of structure-function relationships that dictate the physicochemical properties of vanadium oxide assemblies. Complex selection was dictated by two criteria – (1) nuclearity of the transition metal complexes (2) distribution of electron density in the native electronic configuration. In conclusion, our analyses establish that electronic communication between metal centers significantly impacts charge transfer kinetics of these vanadium-based compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Trait relationships of fungal decomposers in response to drought using a dual field and laboratory approach

Abstract Decomposer fungi play a fundamental role in terrestrial ecosystem dynamics. In the southwestern United States, climate change is causing more frequent and severe droughts, which may alter fungal community composition and activity. Investigating relationships between fungal traits may improve the prediction of fungal responses to drought. In this dual field and laboratory experiment, we examine whether trade‐offs occur between traits associated with drought. Specifically, we test the hypothesis that fungi sort into lifestyles specializing in growth y ield, resource a cquisition, and drought s tress tolerance (“YAS” framework). For the field experiment, we constructed microbial “cages” containing sterilized litter and 1 of 10 fungal isolates. These cages were placed in long‐term drought and control plots in a southern Californian grassland for 6 and 12 months. We measured fungal hyphal length per unit litter mass loss for growth yield, the potential activities of four extracellular enzymes for resource acquisition, and the ability to grow in the drought versus control plots for drought stress tolerance. We compared these results with a laboratory microcosm experiment constructed with the same fungal isolates and that measured the same fungal traits. The field experiment corroborated our laboratory results, in that no trade‐offs were observed between growth yield and resource acquisition traits. However, in contrast to the laboratory experiment, drought tolerance was negatively related to extracellular enzyme activity and growth yield in the field, implying a trade‐off. Despite this observed trade‐off in the field, growth yield was not hindered by drought. We propose a modification to the YAS framework, by combining the growth yield and resource acquisition lifestyles, which may be more appropriate for this arid system. This joint laboratory and field approach contextualizes a theoretical framework in microbial ecology and improves understanding of fungal community response to climate change.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Structure-Property Relationships and Idiosyncrasies of Bulk, 2D Hybrid Lead Bromide Perovskites

Bulk, 2D hybrid lead bromide perovskites comprise a robust family of halide perovskites with a rich structural and photophysical chemistry witnessed thus far. In an attempt to boost focus on systematically charting the phase space of 2D lead bromide perovskites, it is timely and critical to review the structure-property relationships that are emerging in this family of materials. In this review, we assess the multitude of (100)-orientated lead bromide perovskites, as well as the idiosyncratic (110)-orientated members. We examine the underpopulated phase space of bulk, thick-layer (n>1) lead bromide perovskites, highlighting several examples of structures violating Goldschmidt's tolerance factor with large organic spacers in the cuboctahedral perovskite cages. The narrow and broadband emission is discussed, along with the developed optoelectronic profile of bulk, lead bromide perovskites, as yet. Lastly, we summarize the integration of 2D lead bromide perovskites in optoelectronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Exploring the Spatial Relationship Between Demographic Indicators and the Built Environment of a City

In addition to global and regional drivers of urbanization, neighborhood development in urban areas across the United States has been shown to be influenced by various local socio-economic factors. These factors, despite varying across socio-economic groups, have large implications regarding a population’s vulnerability to extreme climate events, including heat waves resulting in adverse health impacts. Additionally, the demographics of an urban area can shape its infrastructural characteristics, causing different populations groups to face varying levels of risks and benefits. As a result, the urban morphology and socio-economic characteristics of a city are deeply intertwined; however, their interactions on a finer scale are not yet fully understood. This research aims to better understand the relationships between various socio-economic factors and the built environment of a city, considering variability in building types, and temperature patterns. This research focuses on the city of Las Vegas, NV, and uses spatial data analysis to understand the correlation between of socio-economic characteristics, building morphology, building characteristics, and temperature data to understand the correlation between these various factors. Results of these research shows there is a distinct pattern of clustering of socio-economic characteristics with the city and there is a distinct correlation between age and cost, socio-economic characteristics, and locations of high heat distribution within the city.

Singh, Ridhima↗

DOE OSTI2020

Dynamic changes in dissolved organic matter composition in a Mountain Lake under ice cover and relationships to changes in nutrient cycling and phytoplankton community composition

We studied Bear Lake, a sub-alpine oligotrophic lake in Rocky Mountain National Park, Colorado U.S.A, during the winter ice cover period of 2018. Our goal was to understand relationships between biogeochemical processes and the chemical quality of the dissolved organic matter, a major pool of organic carbon in all lakes. The lake exhibited a highly stratified environment with limited light availability, a consistent oxycline at 7 meters, and dilute hydrochemistry. Nutrient concentrations were low and depletion of nitrogen, particularly for NH4 to a lesser extent NO3, were related to increasing phytoplankton abundance. The deep chlorophyll maxima that developed above the oxycline was dominated by a potentially mixotrophic dinoflagellate. DOM chemical quality as measured through high-resolution mass spectrometry was related to these shifts in aquatic ecosystem structure. However, CDOM spectroscopy of the whole water was a poor indicator of biogeochemical changes in the DOM pool. The spectrometry data highlighted an evolving and contrasting reservoir of phosphorus, nitrogen, and sulfur-containing organic compounds sensitive to nutrient cycling and redox conditions. We also observed reduced chemodiversity between the surface and bottom water DOM molecular formulas over time. Homogeneity increased in the surface and more unique compounds were produced in the bottom waters, where an overall increase occurred in the favorability of carbon to support microbial respiration. Our results show dynamic chemical changes in the DOM pool reflect dynamic nutrient cycling under ice cover, potentially driven by mixotrophic growth of the dinoflagellate Gymnodinium sp.

Rue, Garrett↗

DOE OSTI2022

Structure/property relationship of semicrystalline polymers during tensile deformation: a molecular dynamics approach

Molecular dynamics (MD) simulation with an ab initio numerical model is conducted to study the structure–property relationship of semicrystalline polymers during uniaxial deformation. The effects of chain length, temperature, and strain rate on mechanical properties are discussed. The influences of microstructural evolution such as bond length, entanglement density, and chain orientation are also studied quantitatively. The temperature will greatly affect the chain conformation in amorphous domains, and the results revealed that the interaction of amorphous and crystalline domains played a crucial role during stretching. Accordingly, the yielding of semicrystalline polymers follows different mechanisms at temperatures above and below T g . A melt-recrystallization scheme is observed during yielding at higher temperatures, while destruction of crystal structures is observed at lower temperatures at the yield point. The correlated effects of different temperatures and strain rates on mechanical properties are examined. This research is part of our efforts to develop a digital twin of a real experiment for efficient optimization of polymer material properties.

36 MATERIALS SCIENCE↗