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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 OSTI2020

Chemically Controllable Porous Polymer–Nanocrystal Composites with Hierarchical Arrangement Show Substrate Transport Selectivity

Functional organic–inorganic hybrid materials with tunable properties are useful across many application areas, ranging from gas storage to electronics, flame retardants, separations, and catalysis. Combining polymers, with a suite of functional groups and conformational flexibility, and inorganic nanoparticles, with tunable surface chemistry and composition, yields hybrids with novel functional properties. Specifically, in catalysis, control of the electronic environment at a metal interface is paramount in determining the catalytic properties. In this contribution, we describe a modular process to prepare porous polymer–nanocrystal (NC) composites in a hierarchical, multilayered synthesis, in which multiple parameters can be accurately tuned: polymer functional groups and the corresponding pore structure, the polymer layer thickness, and the NC size, shape, and composition. This process provides for a variety of controlled materials with high surface area, tunable chemistry, and thermal and chemical stabilities. Furthermore, we demonstrate their utility for shape- and size-selective catalytic conversions both in oxidation and hydrogenation reactions, where they show increased selectivity by orders of magnitude compared to conventional polymer-supported metal catalysts. In light of the high degree of control in the composite structure, this method allows for the design and realization of catalysts for several reactions and reaction environments and for nanomaterials with other applications.

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

Unraveling the Wrinkle in Time-Variable Sources with Lunes and Synthetic Seismic Data

In this report, we describe how to estimate the time-variable components of the seismic moment tensor and compare these estimates to the more conventional analysis that incorporates an assumption of the source time function (STF) across all components of the seismic moment tensor. The advantage of our method is that we are able to independently estimate the time-evolution of each component of the seismic moment tensor, which may help to resolve the complex source phenomena associated with buried explosions. By performing an eigen decomposition of the time-evolving seismic moment tensor components, we are able to plot the seismic mechanism as a trajectory on a lune diagram. This technique enables interpretation of the seismic mechanism as a function of time, as opposed to the more conventional analysis which assumes that the seismic mechanism is time invariant. Finally, we describe the differences between the seismic moment and the seismic moment rate STFs, how to implement each one in inversion schemes, and the relative strengths/weaknesses of each. Our key take-away is that we are able to distinguish nearly-overlapping sources with highly different mechanisms, such as an explosion immediately following an earthquake, by estimating moment rate from seismic data through a STF-invariant inversion for the full time-variable moment tensor.

58 GEOSCIENCES↗
DOE OSTI2015

Evolution of finite viscous disks with time-independent viscosity

We find Green functions for the accretion disk with fixed outer radius and time-independent viscosity. With the Green functions, a viscous evolution of the disk with any initial conditions can be described. Two types of inner boundary conditions are considered: the zero stress tensor and the zero accretion rate. The variable mass inflow at the outer radius can also be included. The well-known exponential decline of the accretion rate is a part of the solution with the inner zero stress tensor. The solution with the zero central accretion rate is applicable to disks around stars whose magnetosphere's boundary exceeds the corotation radius. Using the solution, the viscous evolution of disks in some binary systems can be studied. We apply the solution with zero inner stress tensor to outbursts of short-period X-ray transients during the time around the peak. It is found that for the Kramers’ regime of opacity and the initial surface density proportional to the radius, the rise time to the peak is t{sub rise}≈0.15 r{sub out}{sup 2}/ν{sub out} and the e-folding time of the decay is t{sub exp}≈0.45 r{sub out}{sup 2}/ν{sub out}. Comparison to non-stationary α-disks shows that both models with the same value of viscosity at the outer radius produce similar behavior on the viscous time-scale. For six bursts in X-ray novae, which exhibit fast-rise–exponential-decay and are fitted by the model, we find a way to restrict the turbulent parameter α.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

CrI 3 revisited with a many-body ab initio theoretical approach

CrI 3 has recently been shown to exhibit low-dimensional, long-range magnetic ordering from few layers to single layers of CrI 3 . The properties of CrI 3 bulk and few layered systems are uniquely defined by a combination of short-range intralayer and long-range interlayer interactions; including strong correlations, exchange and spin orbit coupling. Unfortunately, both the long-range van der Waals interactions, which are driven by dynamic, many-body electronic correlations and the competing strong intralayer correlations, present a formidable challenging for the local or semi local mean-field approximations employed in workhorse electronic structure approaches like density functional theory. In this work, we employ a sophisticated many-body approach that can simultaneously describe long- and short-range correlations. Herein, we establish that the fixed-node diffusion Monte Carlo (FNDMC) method reproduces the experimental interlayer separation distance of bulk CrI 3 for the high-temperature, monoclinic phase, with a reliable prediction of the interlayer binding energy. We subsequently employed, the FNDMC results to benchmark the accuracy of several density functional theory exchange-correlation approximations.

36 MATERIALS SCIENCE↗
DOE OSTI2019

O -Functionalization of a cobalt carbonyl generates a terminal cobalt carbyne

Despite efforts toward extending multiple bonding motifs to late metal systems, examples of late transition metal carbynes remain scarce. Herein, we describe the synthesis of a series of L 3 Co(CO) complexes supported by a trisphosphine ligand framework, with the most reduced of these complexes being amenable to O-functionalization. Furthermore, this transformation provides access to the second reported example of a terminal Co-carbyne complex, in this case stabilized in a pseudotetrahedral geometry (i.e., L 3 Co≡C-OSiR 3 ). Its geometry makes its electronic structure suitable for comparison to structurally-related examples of terminal Co-imido and oxo species.

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

Density functional theory of material design: fundamentals and applications—II

Abstract This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and basics of density functional theory. In DFT-II, we focus on fundamentals of DFT and their implications for the betterment of the theory. We start our presentation with the exact DFT results followed by the concept of exchange-correlation (xc) or Fermi-Coulomb hole and its relationship with xc energy functional. We also provide the exact conditions for the xc-hole, xc-energy and xc-potential along with their physical interpretation. Next, we describe the extension of DFT for non-integer number of electrons, the piecewise linearity of total energy and discontinuity of chemical potential at integer particle numbers, and derivative discontinuity of the xc potential, which has consequences on fundamental gap of solids. After that, we present how one obtains more accurate xc energy functionals by going beyond the LDA. We discuss the gradient expansion approximation (GEA), generalized gradient approximation (GGA), and hybrid functional approaches to designing better xc energy functionals that give accurate total energies. However, these functionals fail to predict properties like the ionization potential and the band gap. Thus, we next describe different methods of modelling these potentials and results of their application for calculation of the band gaps of different solids to highlight accuracy of different xc potentials. Finally, we conclude with a glimpse on orbital-free density functional theory and the machine learning approach.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Status of the experimental studies on DVMP and transversity GPDs

The cross section of the exclusive $\pi^0$ and $\eta$ electroproduction reaction $ep\to e^\prime p^\prime \pi^0/\eta$ was measured at Jefferson Lab with a 5.75-GeV electron beam and the CLAS detector. Differential cross sections $d^4\sigma/dtdQ^2dx_Bd\phi$ and structure functions $\sigma_U = \sigma_T+\epsilon\sigma_L, \sigma_{TT}$ and $\sigma_{LT}$, as functions of $t$ were obtained over a wide range of $Q^2$ and $x_B$. At low $t$, both $\pi^0$ and $\eta$ are described reasonably well by Generalized Parton Distributions (GPDs) in which chiral-odd transversity GPDs are dominant. Generalized form factors of the transversity GPDs $\langle H_T \rangle^{\pi,\eta}$ and $\langle \bar{E}_T \rangle^{\pi,\eta}$ were directly extracted from the experimental observables. The combined $\pi^0$ and $\eta$ data opens the way for the flavor decomposition of the transversity GPDs. The first ever demonstration of this decomposition was done for the transversity GPDs $H_T$ and $\bar E_T$. GPD $\bar E_T$ is connected with the density of the polarized quarks in an unpolarized nucleon in the impact parameter space. The spin density of polarized $u$ and $d$-quarks was evaluated for different values of Feynman $x$ from the GPD model tuned to described the experimental data.

Kubarovsky, Valery↗
DOE OSTI2016

Explaining the stellar initial mass function with the theory of spatial networks

The distributions of stars and prestellar cores by mass (initial and dense core mass functions, IMF/DCMF) are among the key factors regulating star formation and are the subject of detailed theoretical and observational studies. Results from numerical simulations of star formation qualitatively resemble an observed mass function, a scale-free power law with a sharp decline at low masses. However, most analytic IMF theories critically depend on the empirically chosen input spectrum of mass fluctuations which evolve into dense cores and, subsequently, stars, and on the scaling relation between the amplitude and mass of a fluctuation. Here we propose a new approach exploiting techniques from the field of network science. We represent a system of dense cores accreting gas from the surrounding diffuse interstellar medium (ISM) as a spatial network growing by preferential attachment and assume that the ISM density has a self-similar fractal distribution following the Kolmogorov turbulence theory. We effectively combine gravoturbulent and competitive accretion approaches and predict the accretion rate to be proportional to the dense core mass: dM/dt∝M. Then we describe the dense core growth and demonstrate that the power-law core mass function emerges independently of the initial distribution of density fluctuations by mass. Our model yields a power law solely defined by the fractal dimensionalities of the ISM and accreting gas. With a proper choice of the low-mass cut-off, it reproduces observations over three decades in mass. We also rule out a low-mass star dominated “bottom-heavy” IMF in a single star-forming region.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

On the statistics of biased tracers in the Effective Field Theory of Large Scale Structures

With the completion of the Planck mission, in order to continue to gather cosmological information it has become crucial to understand the Large Scale Structures (LSS) of the universe to percent accuracy. The Effective Field Theory of LSS (EFTofLSS) is a novel theoretical framework that aims to develop an analytic understanding of LSS at long distances, where inhomogeneities are small. We further develop the description of biased tracers in the EFTofLSS to account for the effect of baryonic physics and primordial non-Gaussianities, finding that new bias coefficients are required. Then, restricting to dark matter with Gaussian initial conditions, we describe the prediction of the EFTofLSS for the one-loop halo-halo and halo-matter two-point functions, and for the tree-level halo-halo-halo, matter-halo-halo and matter-matter-halo three-point functions. Several new bias coefficients are needed in the EFTofLSS, even though their contribution at a given order can be degenerate and the same parameters contribute to multiple observables. We develop a method to reduce the number of biases to an irreducible basis, and find that, at the order at which we work, seven bias parameters are enough to describe this extremely rich set of statistics. We then compare with the output of an N-body simulation where the normalization parameter of the linear power spectrum is set to σ 8 = 0.9. For the lowest mass bin, we find percent level agreement up to k ≃ 0.3 h Mpc –1 for the one-loop two-point functions, and up to k ≃ 0.15 h Mpc –1 for the tree-level three-point functions, with the k-reach decreasing with higher mass bins. In conclusion, this is consistent with the theoretical estimates, and suggests that the cosmological information in LSS amenable to analytical control is much more than previously believed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Study of Protein Dynamics via Neutron Spin Echo Spectroscopy

Most human body proteins' activity and functionality are related to configurational changes of entire subdomains within the protein crystal structure. The crystal structures build the basis for any calculation that describes the structure or dynamics of a protein, most of the time with strong geometrical restrictions. However, these restrictions from the crystal structure are not present in the solution. The structure of the proteins in the solution may differ from the crystal due to rearrangements of loops or subdomains on the pico to nanosecond time scale (i.e., the internal protein dynamics time regime). This study describes how slow motions on timescales of several tens of nanoseconds can be accessed using neutron scattering. In particular, the dynamical characterization of two major human proteins, an intrinsically disordered protein that lacks a well-defined secondary structure and a classical antibody protein, is addressed by neutron spin echo spectroscopy (NSE) combined with a wide range of laboratory characterization methods. Further insights into protein domain dynamics were achieved using mathematical modeling to describe the experimental neutron data and determine the crossover between combined diffusive and internal protein motions. The extraction of the internal dynamic contribution to the intermediate scattering function obtained from NSE, including the timescale of the various movements, allows further vision into the mechanical properties of single proteins and the softness of proteins in their nearly natural environment in the crowded protein solution.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Assembly and Characterization of Biomolecular Memristors Consisting of Ion Channel-doped Lipid Membranes

The ability to recreate synaptic functionalities in synthetic circuit elements is essential for neuromorphic computing systems that seek to emulate the cognitive powers of the brain with comparable efficiency and density. To date, silicon-based three-terminal transistors and two-terminal memristors have been widely used in neuromorphic circuits, in large part due to their ability to co-locate information processing and memory. Yet these devices cannot achieve the interconnectivity and complexity of the brain because they are power-hungry, fail to mimic key synaptic functionalities, and suffer from high noise and high switching voltages. To overcome these limitations, we have developed and characterized a biomolecular memristor that mimics the composition, structure, and switching characteristics of biological synapses. Here, we describe the process of assembling and characterizing biomolecular memristors consisting of a 5 nm-thick lipid bilayer formed between lipid-functionalized water droplets in oil and doped with voltage-activated alamethicin peptides. While similar assembly protocols have been used to investigate biophysical properties of droplet-supported lipid membranes and membrane-bound ion channels, this article focuses on key modifications of the droplet interface bilayer method essential for achieving consistent memristor performance. Specifically, we describe the liposome preparation process and the incorporation of alamethicin peptides in lipid bilayer membranes, and the appropriate concentrations of each constituent as well as their impact on the overall response of the memristors. As a result, we also detail the characterization process of biomolecular memristors, including measurement and analysis of memristive current-voltage relationships obtained via cyclic voltammetry, as well as short-term plasticity and learning in response to step-wise voltage pulse trains.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

W-band EPR studies of high-spin nitrenes with large spin-orbit contribution to zero-field splitting

First W-band 94 GHz EPR spectra of randomly oriented triplet, quintet, and septet nitrenes formed during the photolysis of 1,3,5-triazido-2,4,6-tribromobenzene in cryogenic matrices are reported. In comparison with conventional X-band 9 GHz electron paramagnetic resonance (EPR) spectroscopy, W-band EPR spectroscopy allows the detection and complete spectroscopic characterization of all paramagnetic species formed at different stages of the photolysis of aromatic polyazides. This type of spectroscopy is of paramount importance for experimental determination of the sign of the zero-field splitting (ZFS) parameters of high-spin molecules with large spin-orbit contribution to the ZFS, caused by the effect of heavy atoms. The study shows that triplet 1,3-diazido-2,4,6-tribromo-5-nitrenobenzene (T1) has D{sub T} = 1.369 cm{sup −1}, E{sub T} = 0.093 cm{sup −1}, and g = 2.0033, quintet 1-azido-2,4,6-tribromo-3,5-dinitrenobenzene (Q1) shows D{sub Q} = − 0.306 cm{sup −1}, E{sub Q} = 0.0137 cm{sup −1}, and g = 2.0070, and septet 2,4,6-tribromo-1,3,5-trinitrenobenzene (S1) has D{sub S} = − 0.203 cm{sup −1}, E{sub S} = 0, and g = 2.0073. The experimental ZFS parameters agree well with the results of density functional theory calculations at the PBE/Ahlrichs-DZ level of theory, showing that such calculations adequately describe the magnetic properties of bromine-containing high-spin nitrenes. Both experimental and theoretical data indicate that, in contrast to all known to date quintet dinitrenes, dinitrene Q1 has the negative sign of magnetic anisotropy due to the “heavy atom effect.” This dinitrene along with septet trinitrene S1 possess the largest negative value of D among all known quintet and septet organic polyradicals.

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

MetaCat - metadata catalog for data management systems

Metadata management is one of three major areas and parts of functionality of scientific data management along with replica management and workflow management. Metadata is the information describing the data stored in a data item, a file or an object. It includes the data item provenance, recording conditions, format and other attributes. MetaCat is a metadata management database designed and developed for High Energy Physics experiments. As a component of a data management system, it’s main objectives are to provide efficient metadata storage and management and fast data items selection functionality. MetaCat is supposed to work on the scale of 100 million files (or objects) and beyond. The article will discuss the functionality of MetaCat and technological solutions used to implement the product.

Mandrichenko, Igor↗
DOE OSTI2016

Hazard function theory for nonstationary natural hazards

Impact from natural hazards is a shared global problem that causes tremendous loss of life and property, economic cost, and damage to the environment. Increasingly, many natural processes show evidence of nonstationary behavior including wind speeds, landslides, wildfires, precipitation, streamflow, sea levels, and earthquakes. Traditional probabilistic analysis of natural hazards based on peaks over threshold (POT) generally assumes stationarity in the magnitudes and arrivals of events, i.e., that the probability of exceedance of some critical event is constant through time. Given increasing evidence of trends in natural hazards, new methods are needed to characterize their probabilistic behavior. The well-developed field of hazard function analysis (HFA) is ideally suited to this problem because its primary goal is to describe changes in the exceedance probability of an event over time. HFA is widely used in medicine, manufacturing, actuarial statistics, reliability engineering, economics, and elsewhere. HFA provides a rich theory to relate the natural hazard event series ( X ) with its failure time series ( T ), enabling computation of corresponding average return periods, risk, and reliabilities associated with nonstationary event series. This work investigates the suitability of HFA to characterize nonstationary natural hazards whose POT magnitudes are assumed to follow the widely applied generalized Pareto model. We derive the hazard function for this case and demonstrate how metrics such as reliability and average return period are impacted by nonstationarity and discuss the implications for planning and design. As a result, our theoretical analysis linking hazard random variable X with corresponding failure time series T should have application to a wide class of natural hazards with opportunities for future extensions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Supercritical fluids behave as complex networks

Abstract Supercritical fluids play a key role in environmental, geological, and celestial processes, and are of great importance to many scientific and engineering applications. They exhibit strong variations in thermodynamic response functions, which has been hypothesized to stem from the microstructural behavior. However, a direct connection between thermodynamic conditions and the microstructural behavior, as described by molecular clusters, remains an outstanding issue. By utilizing a first-principles-based criterion and self-similarity analysis, we identify energetically localized molecular clusters whose size distribution and connectivity exhibit self-similarity in the extended supercritical phase space. We show that the structural response of these clusters follows a complex network behavior whose dynamics arises from the energetics of isotropic molecular interactions. Furthermore, we demonstrate that a hidden variable network model can accurately describe the structural and dynamical response of supercritical fluids. These results highlight the need for constitutive models and provide a basis to relate the fluid microstructure to thermodynamic response functions.

42 ENGINEERING↗
DOE OSTI2020

Probe-Enabled Approaches for Function-Dependent Cell Sorting and Characterization of Microbiome Subpopulations

Understanding the roles that individual species or communities play within a microbiome is a significant challenge. The complexity and heterogeneity of microbiomes presents a challenge to researchers looking to unravel the function that microbiomes serve within larger environments. While identification of the species and proteins present in a microbiome can be accomplished through genomics approaches, strategies that report on enzyme activity are limited. In this chapter, we describe the application of small molecule chemical probes in the isolation and subsequent characterization of microbiome subpopulations based on enzymatic function. We will cover protocols for labeling microbes with appropriate probes, microbiome sample preparation, and using fluorescence-activated cell sorting to isolate subpopulations based on function. We hope that the strategies outlined here will serve as a resource for researchers studying the functional role that microbiomes play in the gut and soil.

Steiger, Andrea K.↗
DOE OSTI2016

Measurement of higher cumulants of net-charge multiplicity distributions in Au + Au collisions at s N N = 7.7 – 200 GeV

Our report presents the measurement of cumulants (C n ,n=1,...,4) of the net-charge distributions measured within pseudorapidity (|η|<0.35) in Au+Au collisions at √s NN =7.7–200GeV with the PHENIX experiment at the Relativistic Heavy Ion Collider. The ratios of cumulants (e.g., C 1 /C 2 , C 3 /C 1 ) of the net-charge distributions, which can be related to volume independent susceptibility ratios, are studied as a function of centrality and energy. These quantities are important to understand the quantum-chromodynamics phase diagram and possible existence of a critical end point. The measured values are very well described by expectation from negative binomial distributions. We do not observe any nonmonotonic behavior in the ratios of the cumulants as a function of collision energy. These measured values of C 1 /C 2 and C 3 /C 1 can be directly compared to lattice quantum-chromodynamics calculations and thus allow extraction of both the chemical freeze-out temperature and the baryon chemical potential at each center-of-mass energy. Moreover, the extracted baryon chemical potentials are in excellent agreement with a thermal-statistical analysis model.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

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