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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Elasticity and yielding of mesophases of block copolymers in water–oil mixtures

Here, amphiphilic block copolymers self-assemble at the water/oil interface to form different mesomorphic structures, such as lamellar, micellar cubic, normal hexagonal, and reverse hexagonal structures. Usually, these structures are polycrystalline and the value of their elastic modulus depends on the average orientation of their constituent's single crystals. We introduce a model to predict the elastic modulus and yielding of mesophases from their characteristic length and intermicellar interactions. Shear modulus of each structure is measured as a function of deformation (strain). Zero-shear modulus, G 0 , depends on the inverse of the intermicellar distance with a power law model. The power law index for each structure is approximately n + 2 where n is the degree of confinement in the mesophase: 1 for lamellar, 2 for both normal and reverse hexagonal, and 3 for micellar cubic structures. Rheological properties of different mesophases of Pluronic P84 in the presence of water and p -xylene are used as a case study. The model is found to be in good agreement with experimental data in the linear viscoelastic region. When compared to experimental data, the yield strain value obtained from the model is one order of magnitude higher than the limit of the linear viscoelastic regime and close to the strain at the cross-over point of storage and loss moduli. Frequency sweep measurements are done to characterize the relaxation and cooperative model behaviors of each mesophase structure.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Altering the solubility of metal–organic polyhedra via pendant functionalization of Cp 3 Zr 3 O(OH) 3 nodes

Here, the chemistry of zirconium-based metal-organic polyhedra (ZrMOPs) is often limited by their poor solubilities. Despite their attractive features—including high yielding and facile syntheses, predictable topologies, high stability, and tunability—problematic solubilities have caused ZrMOPs to be under-studied and under-applied. Although these cages have been synthesized with a wide variety of carboxylate-based bridging ligands, we explored a new method for ZrMOP functionalization via node-modification, which we hypothesized could influence solubility. Herein, we report ZrMOPs with benzyl-, vinylbenzyl-, and trifluoromethylbenzyl-pendant groups decorating cyclopentadienyl moieties. The series was characterized by 1 H/ 19 F NMR, high-resolution mass spectrometry, infrared spectroscopy, and single-crystal X-ray diffraction. The effects of node functionalities on ZrMOP solubility were quantified using inductively coupled plasma mass spectrometry. Substitution caused a decrease in water solubility, but for certain organic solvents, e.g. DMF, solubility could be enhanced by ~20×, from 16 μM for the unfunctionalized cage to 310 μM for the vinylbenzyl- and trifluoromethylbenzyl-cages.

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

Optimized structure and electronic band gap of monolayer GeSe from quantum Monte Carlo methods

Here, we have used highly accurate quantum Monte Carlo methods to determine the chemical structure and electronic band gaps of monolayer GeSe. Two-dimensional (2D) monolayer GeSe has received a great deal of attention due to its unique thermoelectric, electronic, and optoelectronic properties with a wide range of potential applications. Density functional theory (DFT) methods have usually been applied to obtain optical and structural properties of bulk and 2D GeSe. For the monolayer, DFT typically yields a larger band-gap energy than for bulk GeSe but cannot conclusively determine if the monolayer has a direct or indirect gap. Moreover, the DFT-optimized lattice parameters and atomic coordinates for monolayer GeSe depend strongly on the choice of approximation for the exchange-correlation functional, which makes the ideal structure-and its electronic properties-unclear. In order to obtain accurate lattice parameters and atomic coordinates for the monolayer, we use a surrogate Hessian-based parallel line search within diffusion Monte Carlo to fully optimize the GeSe monolayer structure. The DMC-optimized structure is different from those obtained using DFT, as are calculated band gaps. The potential energy surface has a shallow minimum at the optimal structure. This, combined with the sensitivity of the electronic structure to strain, suggests that the optical properties of monolayer GeSe are highly tunable by strain.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A quantum hydrodynamical description for scrambling and many-body chaos

Recent studies of out-of-time ordered thermal correlation functions (OTOC) in holographic systems and in solvable models such as the Sachdev-Ye-Kitaev (SYK) model have yielded new insights into manifestations of many-body chaos. So far the chaotic behavior has been obtained through explicit calculations in specific models. In this paper we propose a unified description of the exponential growth and ballistic butterfly spreading of OTOCs across different systems using a newly formulated “quantum hydrodynamics,” which is valid at finite ℏ and to all orders in derivatives. The scrambling of a generic few-body operator in a chaotic system is described as building up a “hydrodynamic cloud,” and the exponential growth of the cloud arises from a shift symmetry of the hydrodynamic action. The shift symmetry also shields correlation functions of the energy density and flux, and time ordered correlation functions of generic operators from exponential growth, while leads to chaotic behavior in OTOCs. The theory also predicts an interesting phenomenon of the skipping of a pole at special values of complex frequency and momentum in two-point functions of energy density and flux. This pole-skipping phenomenon may be considered as a “smoking gun” for the hydrodynamic origin of the chaotic mode. Here, we also discuss the possibility that such a hydrodynamic description could be a hallmark of maximally chaotic systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Relative particle yield fluctuations in Pb-Pb collisions at $\sqrt{s_\mathrm{{NN}}} =2.76\hbox { TeV}$

First results on K/$\pi$, p/$\pi$ and K/p fluctuations are obtained with the ALICE detector at the CERN LHC as a function of centrality in Pb-Pb collisions at $\sqrt{s_\mathrm{{NN}}} =2.76\hbox { TeV}$. The observable ν dyn , which is defined in terms of the moments of particle multiplicity distributions, is used to quantify the magnitude of dynamical fluctuations of relative particle yields and also provides insight into the correlation between particle pairs. This study is based on a novel experimental technique, called the Identity Method, which allows one to measure the moments of multiplicity distributions in case of incomplete particle identification. The results for p/$\pi$ show a change of sign in ν dyn from positive to negative towards more peripheral collisions. For central collisions, the results follow the smooth trend of the data at lower energies and ν dyn exhibits a change in sign for p/$\pi$ and K/p.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

An arbitrarily high-order three-dimensional Cartesian-grid method for reconstructing interfaces from volume fraction fields

Here Tthis work describes a newly developed, arbitrarily high-order Cartesian-grid method for reconstructing material interfaces from a volume fraction field. The method begins by identifying all of the grid cells in the volume fraction field that are intersected by the interface and need to be approximated by the reconstruction scheme. Finite-differences are used to calculate the gradient of the volume fraction field and provide an estimate of the surface normal in all of the interfacial grid cells. Groups of connected grid cells are then identified which all have the same dominant component of the normal vector. This grouping by orientation determines the proper dependent variable to use in the surface reconstruction (e.g. for a 2D curve, this step determines if the surface will be approximated by a function of x or y). A cumulative integral over the surface is constructed and fit using b-splines for two-dimensional problems or tensor-product b-splines for three-dimensional problems. This construction allows for the interface to be recovered through application of the second fundamental theorem of calculus. Fitting the cumulative integral with $\mathscr{N}$ th-order b-splines (or tensor-product b-splines) yields an ($\mathscr{N}$-1) th-order convergence rate of the interface shape. Differentiation of the b-spline interface function(s) allows for the high-order approximation of the normal vector and curvature to be obtained directly anywhere along b-spline. Together, the proposed reconstruction technique can achieve arbitrarily high mesh convergence rates. Validation tests are presented with mesh convergence rates ranging from fourth- to tenth-order.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Enhancing photoluminescence of graphene quantum dots by thermal annealing of the graphite precursor

Highlights: • The enhancement of GQD photoluminescence by precursor modification is proposed. • GQD photoluminescence 4 times increased with doubled quantum yield. • Higher content of peroxyl, aldehyde and epoxy groups results in better capacitance. - Abstract: Different approaches for enhancement of the graphene quantum dots (GQDs) photoluminescence have been developed lately. We report modified electrochemical procedure for GQDs synthesis. Graphitic rods were thermal annealing at 1700 °C in vacuum and used for electrochemical quantum dots synthesis. We found that the modified GQDs (GQDs-1700) consist of two while in the structure of pristine (p-GQDs) three graphene layers are measured. The main structural difference between GQDs is the increased structural disorder, caused by a higher amount of the oxygen containing functional groups in the structure of GQDs-1700. The photoluminescence of GQDs-1700 is 4 times more intense, red shifted and with doubled Quantum Yield compared to p-GQDs. In addition, the changes in electrochemical behavior of GQDs are observed: the higher capacitance was noticed if GQDs posses more reducible functional groups, such as peroxyl, aldehyde and epoxy groups while increase in keto functional groups leads to the lower capacitance.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Measurement of jet fragmentation in Pb+Pb and p p collisions at s N N = 5.02 TeV with the ATLAS detector

CERN-LHC. This paper presents a measurement of jet fragmentation functions in 0.49 nb−1 of Pb+Pb collisions and 25 pb−1 of pp collisions at sNN=5.02 TeV collected in 2015 with the ATLAS detector at the LHC. These measurements provide insight into the jet quenching process in the quark-gluon plasma created in the aftermath of ultrarelativistic collisions between two nuclei. The modifications to the jet fragmentation functions are quantified by dividing the measurements in Pb+Pb collisions by baseline measurements in pp collisions. This ratio is studied as a function of the transverse momentum of the jet, the jet rapidity, and the centrality of the collision. In both collision systems, the jet fragmentation functions are measured for jets with transverse momentum between 126 and 398 GeV and with an absolute value of jet rapidity less than 2.1. An enhancement of particles carrying a small fraction of the jet momentum is observed, which increases with centrality and with increasing jet transverse momentum. Yields of particles carrying a very large fraction of the jet momentum are also observed to be enhanced. Between these two enhancements of the fragmentation functions a suppression of particles carrying an intermediate fraction of the jet momentum is observed in Pb+Pb collisions. A small dependence of the modifications on jet rapidity is observed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Toward Accurate Modeling of Galaxy Clustering on Small Scales: Constraining the Galaxy-halo Connection with Optimal Statistics

Applying halo models to analyze the small-scale clustering of galaxies is a proven method for characterizing the connection between galaxies and their host halos. Such works are often plagued by systematic errors or limited to clustering statistics that can be predicted analytically. In this work, we employ a numerical mock-based modeling procedure to examine the clustering of Sloan Digital Sky Survey DR7 galaxies. We apply a standard halo occupation distribution (HOD) model to dark matter only simulations with a ΛCDM cosmology. To constrain the theoreStical models, we utilize a combination of galaxy number density and selected scales of the projected correlation function, redshift-space correlation function, group multiplicity function, average group velocity dispersion, mark correlation function, and counts-in-cells statistics. We design an algorithm to choose an optimal combination of measurements that yields tight and accurate constraints on our model parameters. Compared to previous work using fewer clustering statistics, we find a significant improvement in the constraints on all parameters of our halo model for two different luminosity-threshold galaxy samples. Most interestingly, we obtain unprecedented high-precision constraints on the scatter in the relationship between galaxy luminosity and halo mass. However, our best-fit model results in significant tension (>4σ) for both samples, indicating the need to add second-order features to the standard HOD model. To guarantee the robustness of these results, we perform an extensive analysis of the systematic and statistical errors in our modeling procedure, including a first of its kind study of the sensitivity of our constraints to changes in the halo mass function due to baryonic physics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Bounding uncertainty in functional data: A case study

Functional data are fast becoming a preeminent source of information across a wide range of industries. A particularly challenging aspect of functional data is bounding uncertainty. In this unique case study, we present our attempts at creating bounding functions for selected applications at Sandia National Laboratories (SNL). The first attempt involved a simple extension of functional principal component analysis (fPCA) to incorporate covariates. Though this method was straightforward, the extension was plagued by poor coverage accuracy for the bounding curve. This led to a second attempt utilizing elastic methodology which yielded more accurate coverage at the cost of more complexity.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Measurements of dihadron correlations relative to the event plane in Au+Au collisions at $\sqrt{s_{NN}} =200$ GeV*

Dihadron azimuthal correlations containing a high transverse momentum ($ p_{T} $) trigger particle are sensitive to the properties of the nuclear medium created at RHIC through the strong interactions occurring between the traversing parton and the medium, i.e. jet-quenching. Previous measurements revealed a strong modification to dihadron azimuthal correlations in Au+Au collisions with respect to p+p and d+Au collisions. The modification increases with the collision centrality, suggesting a path-length or energy density dependence to the jet-quenching effect. This paper reports STAR measurements of dihadron azimuthal correlations in mid-central (20%-60%) Au+Au collisions at $ \sqrt{s_{\rm{NN}}} = 200 $ GeV as a function of the trigger particle's azimuthal angle relative to the event plane, $ \phi_{s} = | \phi_{t}- \psi_{{\rm{EP}}}| $. The azimuthal correlation is studied as a function of both the trigger and associated particle $ p_{T} $. The subtractions of the combinatorial background and anisotropic flow, assuming Zero Yield At Minimum (ZYAM), are described. The correlation results are first discussed with subtraction of the even harmonic (elliptic and quadrangular) flow backgrounds. The away-side correlation is strongly modified, and the modification varies with $ \phi_{s} $, with a double-peak structure for out-of-plane trigger particles. The near-side ridge (long range pseudo-rapidity $ \Delta\eta $ correlation) appears to drop with increasing $ \phi_{s} $ while the jet-like component remains approximately constant. The correlation functions are further studied with the subtraction of odd harmonic triangular flow background arising from fluctuations. It is found that the triangular flow, while responsible for the majority of the amplitudes, is not sufficient to explain the $ \phi_{s} $-dependence of the ridge or the away-side double-peak structure. The dropping ridge with $ \phi_{s} $ could be attributed to a $ \phi_{s} $-dependent elliptic anisotropy; however, the physics mechanism of the ridge remains an open question. Even with a $ \phi_{s} $-dependent elliptic flow, the away-side correlation structure is robust. These results, with extensive systematic studies of the dihadron correlations as a function of $ \phi_{s} $, trigger and associated particle $ p_{T} $, and the pseudo-rapidity range $ \Delta\eta $, should provide stringent inputs to help understand the underlying physics mechanisms of jet-medium interactions in high energy nuclear collisions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Electrochemically Engineered, Highly Energy-Efficient Conversion of Ethane to Ethylene and Hydrogen below 550 °C in a Protonic Ceramic Electrochemical Cell

Ethylene is one of the largest building blocks in the petrochemical industry, mainly produced by steam cracking of ethane derived from naphtha or shale gas at high temperatures (>800 °C). Despite its technical maturity and economic competitiveness, the thermal steam cracking of ethane is highly energy-intensive. In this work, an electrochemically engineered direct conversion process of ethane to produce hydrogen and ethylene using a planar protonic ceramic membrane reactor with a bi-functional three-dimensional catalytic electrode is reported, with a single-pass ethane conversion of 40% and ethylene yield of 26.7% at 550 °C. Compared with the industrial ethane steam cracking, this method saves process energy input by 45.1% and improves process energy efficiency by 50.6%, based on comprehensive process simulation using Aspen Plus software. Further, steam electrolysis treatment under the solid oxide electrolysis cell mode can regenerate the system’s catalytic performance and significantly alleviate catalytic degradation by 74%, demonstrating high techno-economic viability.

bi-functional electrode↗
DOE OSTI2021

Hybrid integrated photonic platforms: opinion

While photonic integration has made remarkable progress in recent years, there is no one integrated photonic platform that offers all desired functionalities and manufacturability on the same platform. GaAs and InP-based optoelectronic integrated circuits (OEICs) were very popular in the past decades; however, silicon photonics has recently emerged as a preferred platform due to its high-density and high-yield manufacturability leveraging the CMOS ecosystem, although it lacks optical gain, the Pockels effect, and other characteristics. On the other hand, hybrid photonic integration adds new and diverse functionalities to the host materials like silicon. This opinion paper investigates hybrid integrated photonic platforms, and discusses the new functionalities added to the silicon CMOS photonic platform.

42 ENGINEERING↗
DOE OSTI2022

A combined first principles study of the structural, magnetic, and phonon properties of monolayer CrI3

The first magnetic 2D material discovered, monolayer (ML) CrI3, is particularly fascinating due to its ground state ferromagnetism. However, because ML materials are difficult to probe experimentally, much remains unresolved about ML CrI3’s structural, electronic, and magnetic properties. Here, we leverage Density Functional Theory (DFT) and high-accuracy Diffusion Monte Carlo (DMC) simulations to predict lattice parameters, magnetic moments, and spin–phonon and spin–lattice coupling of ML CrI3. We exploit a recently developed surrogate Hessian DMC line search technique to determine CrI3’s ML geometry with DMC accuracy, yielding lattice parameters in good agreement with recently published STM measurements—an accomplishment given the ~10% variability in previous DFT-derived estimates depending upon the functional. Strikingly, we find that previous DFT predictions of ML CrI3’s magnetic spin moments are correct on average across a unit cell but miss critical local spatial fluctuations in the spin density revealed by more accurate DMC. DMC predicts that magnetic moments in ML CrI3 are 3.62 μB per chromium and -0.145 μB per iodine, both larger than previous DFT predictions. The large disparate moments together with the large spin–orbit coupling of CrI3’s I-p orbital suggest a ligand superexchange-dominated magnetic anisotropy in ML CrI3, corroborating recent observations of magnons in its 2D limit. We also find that ML CrI3 exhibits a substantial spin–phonon coupling of ~3.32 cm-1. Our work, thus, establishes many of ML CrI3’s key properties, while also continuing to demonstrate the pivotal role that DMC can assume in the study of magnetic and other 2D materials.

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

A Robust Methodology to Elucidate Kinetics of Room Temperature Electrochemical Propane Adsorption on Platinum

Electrocatalytic activation of alkanes can further decarbonize chemical manufacturing by leveraging affordable renewable electricity and readily available shale gas reserves in the United States. Earlier works have identified the unique role of Pt in adsorbing and activating alkanes, like propane, at room temperature in acidic, aqueous electrolytes, revealing spontaneous formation of deeply dehydrogenated propane-derived surface species with an intact C 3 - backbone. Although an adsorption mechanism was hypothesized, it has not been explicitly investigated to date, preventing the quantification of kinetic rate parameters. A robust methodology to investigate and benchmark propane adsorption kinetics on Pt is critical for the rational design of electrocatalysts that exhibit higher selectivity toward desired partially oxidized products. Herein, we analyze an oxidative current transience that appears during the adsorption of propane on Pt in aqueous electrochemical conditions and develop a methodology that elucidates the adsorption mechanism and enables quantification of rate parameters such as order dependences and apparent activation barriers. This method yields an expected first-order dependence with respect to propane concentration at low coverage and reveals a second-order dependence with respect to the concentration of surface active sites. Additionally, the apparent activation barrier for propane adsorption was calculated using an Arrhenius analysis of the current transience under temperature control. The experimentally measured activation barrier of 35 kJ mol –1 is in excellent agreement with the theoretical barrier calculated by density functional theory (DFT). The kinetic analysis was extended, via the use of transition state theory, to extract entropy and enthalpy of activation, yielding consistent results with the proposed two-step adsorption mechanism and DFT calculations. These results demonstrate reliable quantification of kinetic parameters for electrocatalytic activation of C–H bonds in alkanes that can be employed for rational catalyst development for a versatile range of electrocatalytic conditions.

alkane activation↗
DOE OSTI2025

Using leaf and stomatal traits to predict biomass production and water use efficiency in Populus

Climate change is reshaping ecosystems, driving plants to adapt through leaf-trait plasticity that reflects strategies for growth and water use. Predicting biomass production and intrinsic water use efficiency (iWUE) remains challenging because of genetic, taxonomic, and environmental variability. Here, we used eastern cottonwood and Populus hybrids as a model system to test whether easily measurable leaf traits can serve as reliable predictors of performance, and whether adding stomatal and biochemical traits improves predictive power. Across two field sites in Mississippi, leaf mass per area (LMA), biomass production, iWUE, leaf area, and foliar nitrogen ( N %) differed significantly among taxa and sites, while other traits were conserved. Factorial analysis of mixed data (FAMD) revealed distinct clustering of taxa and sites, indicating coordinated variation among leaf and stomatal traits. Pairwise correlations highlighted fundamental trade-offs, with biomass positively related to LMA and petiole length but negatively associated with iWUE, N %, and carbon isotopic ratios (δ 13 C). Leaf temperature and leaf angle varied among taxa and were significantly correlated with LMA and petiole length, suggesting mechanisms of heat dissipation and leaf movability that link simple traits to gas exchange and productivity. Weighted multiple linear regression models explained 80%–91% of variation in biomass production and iWUE. Models using only LMA, petiole length, and stomatal metrics performed nearly as well as those incorporating N %, and δ 13 C, with complex traits adding approximately 10% explanatory power. These results demonstrate that simple morphological traits capture integrated functional trade-offs, while complex traits refine predictions. This tiered approach provides an efficient framework for selecting high-yielding, water-efficient genotypes of Populus and other hardwood species, offering practical pathways to enhance carbon uptake and iWUE under climate change.

biomass production↗
DOE OSTI2018

Comparison of soil organic carbon speciation using C NEXAFS and CPMAS 13 C NMR spectroscopy

Here, we compared synchrotron-based C near-edge X-ray absorption fine structure (NEXAFS) and CPMAS 13 C nuclear magnetic resonance (NMR) spectroscopy with respect to their precision and accuracy to quantify different organic carbon (OC) species in defined mixtures of soil organic matter source compounds. We also used both methods to quantify different OC species in organic surface horizons of a Histic Leptosol as well as in mineral topsoil and subsoil horizons of two soils with different parent material, stage of pedogenesis, and OC content (Cambisol: 15–30 OC mg g -1 , Podzol: 0.9–7 OC mg g -1 ). CPMAS 13 C NMR spectroscopy was more accurate and precise (mean recovery of different C functional groups 96–103%) than C NEXAFS spectroscopy (mean recovery 92–113%). For organic surface and topsoil samples, NMR spectroscopy consistently yielded larger O-alkyl C percentages and smaller alkyl C percentages than C NEXAFS spectroscopy. For the Cambisol subsoil samples both methods performed well and showed similar C speciation results. NEXAFS spectroscopy yielded excellent spectra with a high signal-to-noise ratio also for OC-poor Podzol subsoil samples, whereas this was not the case for CPMAS 13 C NMR spectroscopy even after sample treatment with HF. Our results confirm the analytical power of CPMAS 13 C NMR spectroscopy for a reliable quantitative OC speciation in soils with >10 mg OC g -1 . Moreover, they highlight the potential of synchrotron-based C NEXAFS spectroscopy as fast, non-invasive method to semi-quantify different C functional groups in soils with low C content (0.9–10 mg g -1 ).

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗