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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
NASA NTRS2021

A Sub-Neptune and a Non-Transiting Neptune-Mass Companion Unveiled by ESPRESSO Around the Bright Late-F Dwarf HD 5278 (TOI-130)

Context. Transiting sub-Neptune-type planets, with radii approximately between 2 and 4R⊕, are of particular interest as their study allows us to gain insight into the formation and evolution of a class of planets that are not found in our Solar System. Aims. We exploit the extreme radial velocity (RV) precision of the ultra-stable echelle spectrograph ESPRESSO on the VLT to unveil the physical properties of the transiting sub-Neptune TOI-130 b, uncovered by the TESS mission orbiting the nearby, bright, late F-typestar HD 5278 (TOI-130) with a period of Pb=14.3 days. Methods. We used 43 ESPRESSO high-resolution spectra and broad-band photometry information to derive accurate stellar atmospheric and physical parameters of HD 5278. We exploited the TESS light curve and spectroscopic diagnostics to gauge the impact of stellar activity on the ESPRESSO RVs. We performed separate as well as joint analyses of the TESS photometry and the ESPRESSORVs using fully Bayesian frameworks to determine the system parameters. Results. Based on the ESPRESSO spectra, the updated stellar parameters of HD 5278 are Teff=6203±64K, logg=4.50±0.11dex, [Fe/H] =−0.12±0.04dex,M?=1.126+0.036−0.035M, and R?=1.194+0.017−0.016R. We determine HD 5278 b’s mass and radius to be Mb=7.8+1.5−1.4M⊕ and Rb=2.45±0.05R⊕. The derived mean density, %b=2.9+0.6−0.5g cm−3, is consistent with the bulk composition of a sub-Neptune with a substantial (∼30%) water mass fraction and with a gas envelope comprising ∼17% of the measured radius. Given the host brightness and irradiation levels, HD 5278 b is one of the best targets orbiting G-F primaries for follow-up atmospheric characterization measurements with HST and JWST. We discover a second, non-transiting companion in the system, with a period of Pc=40.87+0.18−0.17days and a minimum mass of Mcsinic=18.4+1.8−1.9M⊕. We study emerging trends in parameters space (e.g., mass, radius, stellar insolation, and mean density) of the growing population of transiting sub-Neptunes, and provide statistical evidence for a low occurrence of close-in,10−15M⊕companions around G-F primaries withTeff&5500K.

planetary systems↗
DOE OSTI2020

Systematically Improving Espresso: Insights from Mathematical Modeling and Experiment

Espresso is a beverage brewed using hot, high-pressure water forced through a bed of roasted coffee. Despite being one of the most widely consumed coffee formats, it is also the most susceptible to variation. Here, we report a novel model, complimented by experiment, that is able to isolate the contributions of several brewing variables, thereby disentangling some of the sources of variation in espresso extraction. Under the key assumption of homogeneous flow through the coffee bed, a monotonic decrease in extraction yield with increasingly coarse grind settings is predicted. However, experimental measurements show a peak in the extraction yield versus grind setting relationship, with lower extraction yields at both very coarse and fine settings. This result strongly suggests that inhomogeneous flow is operative at fine grind settings, resulting in poor reproducibility and wasted raw material. With instruction from our model, we outline a procedure to eliminate these shortcomings.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Fundamental physics with ESPRESSO: a new determination of the D/H ratio towards PKS1937-101

ABSTRACT Primordial abundances of light elements are sensitive to the physics of the early Universe and can directly constrain cosmological quantities, such as the baryon-to-photon ratio $\eta _{10}$, the baryon density, and the number of neutrino families. Deuterium is especially suited for these studies: its primordial abundance is sensitive and monotonically dependent on $\eta _{10}$, allowing an independent measurement of the cosmic baryon density that can be compared, for instance, against the Planck satellite data. The primordial deuterium abundance can be measured in high H i column density absorption systems towards distant quasars. We report here a new measurement, based on high-resolution ESPRESSO data, of the primordial D i abundance of a system at redshift $z \sim 3.572$, towards PKS1937-101. Using only ESPRESSO data, we find a D /H ratio of $2.638\pm 10^{-5}$, while including the available UVES data improves the precision, leading to a ratio of $2.608 \pm 10^{-5}$. The results of this analysis agree with those of the most precise existing measurements. We find that the relatively low column density of this system ($\log {N_{\rm H_I}/ {\rm cm}^{-2}}\sim 18$) introduces modelling uncertainties, which become the main contributor to the error budget.

Guarneri, Francesco (ORCID:0000000347409762)↗
DOE OSTI2021

Radial-velocity Precision of ESPRESSO Through the Analysis of the Solar Twin HIP 11915

Different stellar phenomena affect radial velocities (RVs), causing variations large enough to make it difficult to identify planet signals from the stellar variability. RV variations caused by stellar oscillations and granulation can be reduced through some methods, but the impact of rotationally modulated magnetic activity on RV, due to stellar active regions, is harder to correct. New instrumentation promises an improvement in precision of one order of magnitude, from about 1 m s{sup -1} to about 10 cm s{sup -1}. In this context, we report our first results from 24 spectroscopic Echelle SPectrograph for Rocky Exoplanets and Stable Spectroscopic Observations (ESPRESSO)/Very-Large Telescope observations of the solar twin star HIP 11915, spread over 60 nights. We used a Gaussian Process approach and found for HIP 11915 a RV residual rms scatter of about 20 cm s{sup -1}, representing an upper limit for the performance of ESPRESSO.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Flow over an espresso cup: inferring 3-D velocity and pressure fields from tomographic background oriented Schlieren via physics-informed neural networks

Tomographic background oriented Schlieren (Tomo-BOS) imaging measures density or temperature fields in three dimensions using multiple camera BOS projections, and is particularly useful for instantaneous flow visualizations of complex fluid dynamics problems. We propose a new method based on physics-informed neural networks (PINNs) to infer the full continuous three-dimensional (3-D) velocity and pressure fields from snapshots of 3-D temperature fields obtained by Tomo-BOS imaging. The PINNs seamlessly integrate the underlying physics of the observed fluid flow and the visualization data, hence enabling the inference of latent quantities using limited experimental data. In this hidden fluid mechanics paradigm, we train the neural network by minimizing a loss function composed of a data mismatch term and residual terms associated with the coupled Navier–Stokes and heat transfer equations. We first quantify the accuracy of the proposed method based on a two-dimensional synthetic data set for buoyancy-driven flow, and subsequently apply it to the Tomo-BOS data set, where we are able to infer the instantaneous velocity and pressure fields of the flow over an espresso cup based only on the temperature field provided by the Tomo-BOS imaging. Moreover, we conduct an independent PIV experiment to validate the PINN inference for the unsteady velocity field at a centre plane. To explain the observed flow physics, we also perform systematic PINN simulations at different Reynolds and Richardson numbers and quantify the variations in velocity and pressure fields. Furthermore, the results in this paper indicate that the proposed deep learning technique can become a promising direction in experimental fluid mechanics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Scheduling strategies for the ESPRESSO follow-up of TESS targets

ABSTRACT Radial-velocity follow-up of stars harbouring transiting planets detected by TESS is expected to require very large amounts of expensive telescope time in the next few years. Therefore, scheduling strategies should be implemented to maximize the amount of information gathered about the target planetary systems. We consider myopic and non-myopic versions of a novel uniform-in-phase scheduler, as well as a random scheduler, and compare these scheduling strategies with respect to the bias, accuracy and precision achieved in recovering the mass and orbital parameters of transiting and non-transiting planets. This comparison is carried out based on realistic simulations of radial-velocity follow-up with ESPRESSO of a sample of 50 TESS target stars, with simulated planetary systems containing at least one transiting planet with a radius below 4R⊕. Radial-velocity data sets were generated under reasonable assumptions about their noise component, including that resulting from stellar activity, and analysed using a fully Bayesian methodology. We find the random scheduler leads to a more biased, less accurate, and less precise, estimation of the mass of the transiting exoplanets. No significant differences are found between the results of the myopic and non-myopic implementations of the uniform-in-phase scheduler. With only about 22 radial velocity measurements per data set, our novel uniform-in-phase scheduler enables an unbiased (at the level of 1 per cent) measurement of the masses of the transiting planets, while keeping the average relative accuracy and precision around 16 per cent and 23 per cent, respectively. The number of non-transiting planets detected is similar for all the scheduling strategies considered, as well as the bias, accuracy and precision with which their masses and orbital parameters are recovered.

Cabona, L.↗
DOE OSTI2025

Validation of the ESPRESSO wavelength calibration using iodine absorption cell spectra

ABSTRACT High-quality wavelength calibration is crucial for science cases like radial-velocity studies of exoplanets, the search for a possible variation of fundamental constants, and the redshift drift experiment. However, for state-of-the-art spectrographs, it has become difficult to verify the wavelength calibration on sky because no astrophysical source provides spectra with sufficiently stable or accurate wavelength information. We therefore propose to use iodine absorption cells to validate the wavelength calibration. Observing a bright and featureless star through the iodine cell emulates an astrophysical target with exactly known spectral features that can be analysed like any other science target, allowing to verify the wavelength calibration derived from the internal calibration sources and to identify systematics in the data processing. As demonstration, we temporarily installed an $\mathrm{I_2}$ absorption cell at ESPRESSO. Employing a full forward modelling approach of the $\mathrm{I_2}$ spectrum, including the instrumental line-spread function, we demonstrate wavelength calibration accuracy at the level of a few $\mathrm{m\,s^{-1}}$. We also show that wavelength measurements do depend on the geometry of the light-injection into the spectrograph fibers. This highlights the importance of probing exactly the same light path as science targets, something not possible with internal calibration sources alone. We also demonstrate excellent radial-velocity stability at the ${{< 20\, \mathrm{cm\,s^{-1}}}}$ level in a full end-to-end fashion, from sky to data product. Our study therefore showcases the great potential of absorption cells for the verification and long-term monitoring of the wavelength calibration as well as the unique insights they can provide.

Schmidt, Tobias M. (ORCID:0000000248337273)↗
DOE OSTI2020

Real-time time-dependent density functional theory in Quantum Espresso and related codes

A set of subroutines that interact with an existing computer program, Quantum Espresso (QE), that takes a set of electronic orbitals from QE and propagates them forward in time in response to a number of perturbations. These perturbations include the motion of ions and a wide spectrum of applied electromagnetic fields (e.g., static magnetic fields, slowly-varying electric fields, x-rays, etc.). From the time evolution of the electronic orbitals comes time-varying values of physical observables like the electronic charge and current densities and atomic forces. These are further post-processed to yield properties of interest like stopping powers, conductivities, and the dynamic structure factor. The electronic orbitals are described in a plane wave basis and the equations of motion are carried out using a unitary or approximately unitary time propagation algorithm. Related work will include subroutines for interfacing this capability, as well as others that already exist within QE, with a fork of QE that is more extensible and modular.SAND2019-12611 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

Baczewski, Andrew↗
DOE OSTI2020

Constraining the oblateness of transiting planets with photometry and spectroscopy

ABSTRACT Rapid planetary rotation can cause the equilibrium shape of a planet to be oblate. While planetary oblateness has mostly been probed by examining the subtle ingress and egress features in photometric transit light curves, we investigate the effect of oblateness on the spectroscopic Rossiter–McLaughlin (RM) signals. We found that a giant planet, with planet-to-star radius ratio of 0.15 and Saturn-like oblateness of 0.098, can cause spectroscopic signatures with amplitudes up to 1.1 m s−1 which is detectable by high-precision spectrographs such as ESPRESSO. We also found that the spectroscopic oblateness signals are particularly amplified for transits across rapidly rotating stars and for planets with spin-orbit misalignment thereby making them more prominent than the photometric signals at some transit orientations. We compared the detectability of oblateness in photometry and spectroscopy and found that photometric light curves are more sensitive to detecting oblateness than the spectroscopic RM signals mostly because they can be sampled with higher cadence to better probe the oblateness ingress and egress anomaly. However, joint analyses of the light curve and RM signal of a transiting planet provides more accurate and precise estimate of the planet’s oblateness. Therefore, ESPRESSO alongside ongoing and upcoming photometric instruments such as TESS, CHEOPS, PLATO, and JWST will be extremely useful in measuring planet oblateness.

Akinsanmi, B.↗
DOE OSTI2026

RIKEN TRIP Magnets Database

This dataset contains ab-initio calculation results for the temperature-dependent anomalous Hall conductivity, the anomalous Nernst effect, and the Seebeck coefficient. All calculations are based on ab-inito Quantum Espresso (PWSCF v.6.3) + Wannier90 (v.3.0.0). The dependence on carrier doping is also calculated. For all calculations a ferromagnetic order has been assumed, which might not correspond to the true ground state of the system. Tabulated values for the magnetic moments and essential input files for Quantum Espresso are available for download as attachments. This project has been supported by the RIKEN Transformative Research Innovation Platform (TRIP), Use Case: Many-body Electron Systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Code modernization strategies for short-range non-bonded molecular dynamics simulations

Modern HPC systems are increasingly relying on greater core counts and wider vector registers. Thus, applications need to be adapted to fully utilize these hardware capabilities. One class of applications that can benefit from this increase in parallelism are molecular dynamics simulations. In this paper, we describe our efforts at modernizing the ESPResSo++ simulation package for molecular dynamics by restructuring its particle data layout for efficient memory accesses and applying vectorization techniques to benefit the calculation of short-range non-bonded forces, which results in an overall three times speedup and serves as a baseline for further optimizations. We also implement fine-grained parallelism for multi-core CPUs through HPX, a C++ runtime system which uses lightweight threads and an asynchronous many-task approach to maximize concurrency. Our goal is to evaluate the performance of an HPX-based approach compared to the bulk-synchronous MPI-based implementation. This requires the introduction of an additional layer to the domain decomposition scheme that defines the task granularity. On spatially inhomogeneous systems, which impose a corresponding load-imbalance in traditional MPI-based approaches, we demonstrate that by choosing an optimal task size, the efficient work-stealing mechanisms of HPX can overcome the overhead of communication resulting in an overall 1.4 times speedup compared to the baseline MPI version.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Exploring the role of electronic structure on photo-catalytic behavior of carbon-nitride polymorphs

A fully self-consistent density-functional theory (DFT) with improved functionals is used herein to provide a comprehensive account of structural, electronic, and optical properties of C 3 N 4 polymorphs. Using our recently developed van Leeuwen-Baerends (vLB) corrected local-density approximation (LDA), we implemented LDA + vLB within full-potential N th -order muffin-tin orbital (FP-NMTO) method and show that it improves structural properties and band gaps compared to semi-local functionals (LDA/GGA). We demonstrate that the LDA + vLB predicts band-structure and work-function for well-studied 2D-graphene and bulk-Si in very good agreement with experiments, and more exact hybrid functional (HSE) calculations as implemented in the Quantum-Espresso (QE) package. The structural and electronic-structure (band gap) properties of C 3 N 4 polymorphs calculated using FP-NMTO-LDA + vLB is compared with more sophisticated hybrid-functional calculations. We also perform detailed investigation of photocatalytic behavior using QE-HSE method of C 3 N 4 polymorphs through work-function, band (valence and conduction) position with respect to water reduction and oxidation potential. Our results show $γ$-C 3 N 4 as the best candidate for photocatalysis among all the C 3 N 4 polymorphs but it is dynamically unstable at ‘zero’ pressure. We show that $γ$-C 3 N 4 can be stabilized under hydrostatic-pressure, which improves its photocatalytic behavior relative to water reduction and oxidation potentials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

MechElastic: A Python library for analysis of mechanical and elastic properties of bulk and 2D materials

We report the MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ( C ij ) obtained from any ab-initio density-functional theory (DFT) code. The current version of this package reads the output of VASP, ABINIT, and Quantum Espresso codes (but it can be easily generalized to any other DFT code) and performs the appropriate post-processing of elastic constants as per the requirement of the user. This program can also detect the input structure's crystal symmetry and test the mechanical stability of all crystal classes using the Born-Huang criteria. Various useful material-specific properties such as elastic moduli, longitudinal and transverse elastic wave velocities, Debye temperature, elastic anisotropy, 2D layer modulus, hardness, Pugh's ratio, Cauchy's pressure, Kleinman's parameter, and Lame's coefficients, can be estimated using this program. Another existing feature of this program is to employ the ELATE package (2016) [29] and plot the spatial variation of several elastic properties such as Poisson's ratio, linear compressibility, shear modulus, and Young's modulus in three dimensions. Further, the MechElastic package can plot the equation of state (EOS) curves for energy and pressure for a variety of EOS models such as Murnaghan, Birch, Birch-Murnaghan, and Vinet, by reading the inputted energy/pressure versus volume data obtained via numerical calculations or experiments. This package is particularly useful for the high-throughput analysis of elastic and mechanical properties of materials.

2D materials↗
DOE OSTI2021

IrRep: Symmetry eigenvalues and irreducible representations of ab initio band structures

Here, we present IrRep – a Python code that calculates the symmetry eigenvalues of electronic Bloch states in crystalline solids and the irreducible representations under which they transform. As input it receives bandstructures computed with state-of-the-art Density Functional Theory codes such as VASP, Quantum Espresso, or Abinit, as well as any other code that has an interface to Wannier90. Our code is applicable to materials in any of the 230 space groups and double groups preserving time-reversal symmetry with or without spin-orbit coupling included, for primitive or conventional unit cells. This makes IrRep a powerful tool to systematically analyze the connectivity and topological classification of bands, as well as to detect insulators with non-trivial topology, following the Topological Quantum Chemistry formalism: IrRep can generate the input files needed to calculate the (physical) elementary band representations and the symmetry-based indicators using the [CheckTopologicalMat: https://www.cryst.ehu.es/cgi-bin/cryst/programs/magnetictopo.pl] routine of the Bilbao Crystallographic Server. It is also particularly suitable for interfaces with other plane-waves based codes, due to its flexible structure.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

SMATool: Strength of materials analysis toolkit

The study of the strength of materials is a cornerstone in material science and engineering, playing a critical role in shaping the progress and application of materials in diverse industrial sectors. The strength of a material is meticulously examined to understand the behavior of the material under different stress conditions and environments, thereby guiding material selection and structural design. Herein, we introduce the SMATool, a computational toolkit for the efficient calculation and analysis of material strength at both zero and finite temperatures for 3D, 2D, 1D, and tubular 2D-based nanostructures and nanotubes, as well as 1D nanoribbons. The toolkit is capable of calculating tensile, shear, ultimate, yield, and indentation (Vickers' hardness) strengths in various dimensions, as well as the energy storage capacity. We conducted several calculations both at zero and finite temperatures to validate the accuracy and reliability of the developed software. Here, the results show that the SMATool package provides accurate predictions that align with existing data on material strength. SMATool integrates seamlessly with widely used electronic structure codes like VASP and Quantum Espresso, providing a user-friendly interface catering to academic researchers and industry professionals.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance

By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semilocal density functional theory (DFT) and thereby furnish a more accurate and reliable description of the underlying electronic structure in systems throughout biology, chemistry, physics, and materials science. However, the high computational cost associated with the evaluation of all required EXX quantities has limited the applicability of hybrid DFT in the treatment of large molecules and complex condensed-phase materials. To overcome this limitation, we describe a linear-scaling approach that utilizes a local representation of the occupied orbitals (e.g., maximally localized Wannier functions (MLWFs)) to exploit the sparsity in the real-space evaluation of the quantum mechanical exchange interaction in finite-gap systems. In this work, we present a detailed description of the theoretical and algorithmic advances required to perform MLWF-based ab initio molecular dynamics (AIMD) simulations of large-scale condensed-phase systems of interest at the hybrid DFT level. We focus our theoretical discussion on the integration of this approach into the framework of Car–Parrinello AIMD, and highlight the central role played by the MLWF-product potential (i.e., the solution of Poisson’s equation for each corresponding MLWF-product density) in the evaluation of the EXX energy and wave function forces. We then provide a comprehensive description of the exx algorithm implemented in the open-source Quantum ESPRESSO program, which employs a hybrid MPI/OpenMP parallelization scheme to efficiently utilize the high-performance computing (HPC) resources available on current- and next-generation supercomputer architectures. Furthermore, this is followed by a critical assessment of the accuracy and parallel performance (e.g., strong and weak scaling) of this approach when AIMD simulations of liquid water are performed in the canonical (NVT) ensemble. With access to HPC resources, we demonstrate that exx enables hybrid DFT-based AIMD simulations of condensed-phase systems containing 500–1000 atoms (e.g., (H₂O)₂₅₆) with a wall time cost that is comparable to that of semilocal DFT. In doing so, exx takes us one step closer to routinely performing AIMD simulations of complex and large-scale condensed-phase systems for sufficiently long time scales at the hybrid DFT level of theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Low-energy pathways lead to self-healing defects in CsPbBr 3

Self-regulation of free charge carriers in perovskites via Schottky defect formation has been posited as the origin of the well-known defect-tolerance of metal halide perovskite materials. Understanding the mechanisms of self-regulation promises to lead to the fabrication of better performing solar cell materials with higher efficiencies. We investigate many such mechanisms here for CsPbBr 3 , a popular representative of a more commercially viable all-inorganic metal halide perovskite. We investigate different atomic-level mechanisms and pathways of the diffusion and recombination of neutral and charged interstitials and vacancies (Schottky pairs) in CsPbBr 3 . We use nudged elastic band calculations and ab initio-derived pseudopotentials within quantum ESPRESSO to determine energies of formation and migration and hence the activation energies for these defects. While halide vacancies are known to exhibit low formation energies, the migration of interstitials is less studied. Our calculations uncover interstitial defect pathways capable of producing an activation energy at, or below, the single experimental value of 0.53 eV observed for the slow, temperature-dependent recovery of light-induced conductivity in bulk CsPbBr 3 . Our work reveals the existence of a low-energy diffusion pathway involving a concerted “domino effect” of interstitials, with the net result that interstitials can diffuse more readily over longer distances than expected. This observation suggests that defect self-healing can be promoted if the “domino effect” strategy can be engaged.

14 SOLAR ENERGY↗