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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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At least 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Unraveling the Mechanism of Interfacial Charge Transfer and Photoresponsivity of WS 2 Quantum Dots/MoS 2 (0D–2D) Heterostructure-Based Transistors

To assess the efficacy of a mixed-dimensional van der Waals (vdW) heterostructure in modulating the optoelectronic responses of nanodevices, the charge transport properties of the transition-metal dichalcogenide (TMD)-based heterostructure comprising zero-dimensional (0D) WS 2 quantum dots (QDs) and two-dimensional (2D) MoS 2 flakes are critically analyzed. Herein, a facile strategy was materialized in developing an atomically thin phototransistor assembled from mechanically exfoliated MoS 2 and WS 2 QDs synthesized using a one-pot hydrothermal route. The amalgamated photodetectors exhibited a high responsivity of ∼8000 A/W at an incident power of 0.05 nW of white light, surpassing that of the pristine MoS 2 devices. Furthermore, the detectivity of pristine MoS 2 , which was on the order of 10 10 , increased to 10 12 Jones for the WS 2 QDs/MoS 2 heterostructure photodetector, outperforming other WS 2 -based materials. The quasiparticle band gap and density of states (DOS) are further analyzed to elucidate the photophysics of the WS 2 QD/MoS 2 hybrid assembly. The difference in the work function between MoS 2 and WS 2 QDs gives rise to an electric field across the 0D–2D interface, facilitating effective charge separation and migration and contributing to the enhancement of photoresponsivity. The analysis of optical responses using density functional theory (DFT) revealed stronger absorption and less reflection over a broader spectrum of wavelengths for the heterostructure compared to the pristine materials. The estimated optical conductivity aligns well with the experimentally predicted maximum photoresponsivity under visible light, which is attributed to the high absorbance of 2D MoS 2 . In conclusion, combining diverse spectroscopic and imaging techniques with quantum simulation provides insights that clarify the pertinence of 0D–2D TMDs in designing phototransistors.

WS2 QDs/MoS2 heterostructure↗
DOE OSTI2026

How deep is your soil? Quantifying and spatially analyzing understudied deep soil in the United States

Deep soil is largely understudied and important in understanding biogeochemical processes in soil. Here, understudied soil is defined as the difference between soil studied to a known depth and the estimated bedrock depth. To understand more about deep soil, the understudied soil in the US was quantified and spatially analyzed using soil survey data and model estimates of bedrock depth. An equation was derived to find understudied soil using the dataset parameters “max lower depth studied”, “depth to bedrock”, and “likelihood of bedrock in the top 200 cm”. The survey data and bedrock model revealed that soil has been studied to an average depth of 1-2 meters, and the average depth to bedrock is 20 meters. Soil data density in the soil surveys was greatest in the West Coast, Midwest, and areas historically managed for agricultural, while the non-contiguous US and interior West were underrepresented. The soil had been studied deeper than the estimated soil depth in 455 out of 56,889 observation points concentrated in Alaska, California, Texas, Florida, Puerto Rico, and the US Virgin Islands. To understand the diversity and any taxonomic bias of the global soil data available, soil order was compared to US-based National Resource Conservation Service percentages and it was found that Oxisols, Alfisols, Ultisols, Andisols, and Histosols were overrepresented while Gelisols, Aridisols, Vertisols, Entisols, and Spodosols are underrepresented. Soil depth is important in exploring the complexity of biogeochemical processes that take place in soil.

Bedrock↗
DOE OSTI2026

Robust Measurement of Stellar Streams around the Milky Way: Correcting Spatially Variable Observational Selection Effects in Optical Imaging Surveys

Observations of density variations in stellar streams are a promising probe of low-mass dark matter substructure in the Milky Way. However, survey systematics such as variations in seeing and sky brightness can also induce artificial fluctuations in the observed densities of known stellar streams. These variations arise because survey conditions affect both object detection and star–galaxy misclassification rates. To mitigate these effects, we use Balrog synthetic source injections in the Dark Energy Survey (DES) Y3 data to calculate detection rate variations and classification rates as functions of survey properties. We show that these rates are nearly separable with respect to survey properties and can be estimated with sufficient statistics from the synthetic catalogs. Applying these corrections reduces the standard deviation of relative detection rates across the DES footprint by a factor of 5, and our corrections significantly change the inferred linear density of the Phoenix stream when including faint objects. Additionally, for artificial streams with DES-like survey properties we are able to recover density power spectra with reduced bias. We also find that uncorrected power-spectrum results for Legacy Survey of Space and Time (LSST)-like data can be around 5 times more biased, highlighting the need for such corrections in future ground-based surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

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

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

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

Optical follow-up observation for GW event S190510g using Subaru/Hyper Suprime-Cam

Abstract A gravitational wave event, S190510g, which was classified as a binary-neutron-star coalescence at the time of preliminary alert, was detected by LIGO/Virgo collaboration on 2019 May 10. At 1.7 hours after the issue of its preliminary alert, we started a target-of-opportunity imaging observation in the Y band to search for its optical counterpart using the Hyper Suprime-Cam (HSC) on the Subaru Telescope. The observation covers a 118.8 deg2 sky area corresponding to $11.6\%$ confidence in the localization skymap released in the preliminary alert and $1.2\%$ in the updated skymap. We divided the observed area into two fields based on the availability of HSC reference images. For the fields with the HSC reference images, we applied an image subtraction technique; for the fields without the HSC reference images, we sought individual HSC images by matching a catalog of observed objects with the PS1 catalog. The search depth is 22.28 mag in the former method and the limit of search depth is 21.3 mag in the latter method. Subsequently, we performed visual inspection and obtained 83 candidates using the former method and 50 candidates using the latter method. Since we only have the one-day photometric data, we evaluated the probability of candidates being located inside the 3D skymap by estimating their distances with photometry of associated extended objects. We found three candidates are likely located inside the 3D skymap and concluded they could be a counterpart of S190510g, while most of the 133 candidates were likely to be supernovae because the number density of candidates was consistent with the expected number of supernova detections. By comparing our observational depth with a light-curve model of such a kilonova reproducing AT2017gfo, we show that early deep observations with the Subaru/HSC can capture the rising phase of the blue component of a kilonova at the estimated distance of S190510g (∼230 Mpc).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Scattering mechanisms in state-of-the-art GaAs/AlGaAs quantum wells

Motivated by recent breakthroughs in molecular beam epitaxy of GaAs/AlGaAs quantum wells, we examine contributions to mobility and quantum mobility from various scattering mechanisms and their dependencies on the electron density. Here we find that at lower electron densities, n e ≲ 1 x 10 11 cm -2 , both transport and quantum mobility are limited by unintentional background impurities and follow a power-law dependence, ∝ n$^{α}_{e}$, with α ≈ 0.85. Our predictions for quantum mobility are in reasonable agreement with an estimate obtained from the resistivity at filling factor ν = 1/2 in a sample of Y. J. Chung et al. with n e = 1 x 10 11 cm -2 . Consideration of other scattering mechanisms indicates that interface roughness (remote donors) is likely a limiting factor of transport (quantum) mobility at higher electron densities. Future measurements of quantum mobility should yield information on the distribution of background impurities in GaAs and AlGaAs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Nutrients strengthen density dependence of per-capita growth and mortality rates in the soil bacterial community

Density dependence in an ecological community has been observed in many macro-organismal ecosystems and is hypothesized to maintain biodiversity but is poorly understood in microbial ecosystems. Here, in this study, we analyze data from an experiment using quantitative stable isotope probing (qSIP) to estimate per-capita growth and mortality rates of bacterial populations in soils from several ecosystems along an elevation gradient which were subject to nutrient addition of either carbon alone (glucose; C) or carbon with nitrogen (glucose + ammonium-sulfate; C + N). Across all ecosystems, we found that higher population densities, quantified by the abundance of genomes per gram of soil, had lower per-capita growth rates in C + N-amended soils. Similarly, bacterial mortality rates in C + N-amended soils increased at a significantly higher rate with increasing population size than mortality rates in control and C-amended soils. In contrast to the hypothesis that density dependence would promote or maintain diversity, we observed significantly lower bacterial diversity in soils with stronger negative density-dependent growth. Here, density dependence was significantly but weakly responsive to nutrients and was not associated with higher bacterial diversity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Ultraviolet H 2 luminescence in molecular clouds induced by cosmic rays

Context. Galactic cosmic rays (CRs) play a crucial role in ionisation, dissociation, and excitation processes within dense cloud regions where UV radiation is absorbed by dust grains and gas species. CRs regulate the abundance of ions and radicals, leading to the formation of more and more complex molecular species, and determine the charge distribution on dust grains. A quantitative analysis of these effects is essential for understanding the dynamical and chemical evolution of star-forming regions. Aims. The CR-induced photon flux has a significant impact on the evolution of the dense molecular medium in its gas and dust components. This study evaluates the flux of UV photons generated by CRs to calculate the photon-induced dissociation and ionisation rates of a vast number of atomic and molecular species, as well as the integrated UV photon flux. Methods. To achieve these goals, we took advantage of recent developments in the determination of the spectra of secondary electrons, in the calculation of state-resolved excitation cross sections of H 2 by electron impact, and of photodissociation and photoionisation cross sections. Results. We calculated the H 2 level population of each rovibrational level of the X, B, C, B′, D, B″, D′, and a states. We then computed the UV photon spectrum of H 2 in its line and continuum components between 72 and 700 nm, with unprecedented accuracy, as a function of the CR spectrum incident on a molecular cloud, the H 2 column density, the isomeric H 2 composition, and the dust properties. The resulting photodissociation and photoionisation rates are, on average, lower than previous determinations by a factor of about 2, with deviations of up to a factor of 5 for the photodissociation of species such as AlH, C 2 H 2 , C 2 H 3 , C 3 H 3 , LiH, N 2 , NaCl, NaH, O 2 + , S2, SiH, l-C 4 , and l-C 5 H. A special focus is given to the photoionisation rates of H 2 , HF, and N 2 , as well as to the photodissociation of H 2 , which we find to be orders of magnitude higher than previous estimates. We give parameterisations for both the photorates and the integrated UV photon flux as a function of the CR ionisation rate, which implicitly depends on the H 2 column density, as well as the dust properties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Ultraviolet H 2 luminescence in molecular clouds induced by cosmic rays

Context. Galactic cosmic rays (CRs) play a crucial role in ionisation, dissociation, and excitation processes within dense cloud regions where UV radiation is absorbed by dust grains and gas species. CRs regulate the abundance of ions and radicals, leading to the formation of more and more complex molecular species, and determine the charge distribution on dust grains. A quantitative analysis of these effects is essential for understanding the dynamical and chemical evolution of star-forming regions. Aims. The CR-induced photon flux has a significant impact on the evolution of the dense molecular medium in its gas and dust components. This study evaluates the flux of UV photons generated by CRs to calculate the photon-induced dissociation and ionisation rates of a vast number of atomic and molecular species, as well as the integrated UV photon flux. Methods. To achieve these goals, we took advantage of recent developments in the determination of the spectra of secondary electrons, in the calculation of state-resolved excitation cross sections of H 2 by electron impact, and of photodissociation and photoionisation cross sections. Results. We calculated the H 2 level population of each rovibrational level of the X, B, C, B', D, B", D', and a states. We then computed the UV photon spectrum of H 2 in its line and continuum components between 72 and 700 nm, with unprecedented accuracy, as a function of the CR spectrum incident on a molecular cloud, the H 2 column density, the isomeric H 2 composition, and the dust properties. The resulting photodissociation and photoionisation rates are, on average, lower than previous determinations by a factor of about 2, with deviations of up to a factor of 5 for the photodissociation of species such as AlH, C 2 H 2 , C 2 H 3 , C 3 H 3 , LiH, N 2 , NaCl, NaH, O$^+_2$, S 2 , SiH, l-C 4 , and l-C 5 H. A special focus is given to the photoionisation rates of H 2 , HF, and N 2 , as well as to the photodissociation of H 2 , which we find to be orders of magnitude higher than previous estimates. We give parameterisations for both the photorates and the integrated UV photon flux as a function of the CR ionisation rate, which implicitly depends on the H 2 column density, as well as the dust properties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Laser-driven ion and electron acceleration from near-critical density gas targets: Towards high-repetition rate operation in the 1 PW, sub-100 fs laser interaction regime

Ion acceleration from gaseous targets driven by relativistic-intensity lasers was demonstrated as early as the late 1990s, yet most of the experiments conducted to date have involved picosecond-duration, Nd:glass lasers operating at low repetition rate. Here, we present measurements on the interaction of ultraintense ( ≈ 10 20 W cm − 2 , 1 PW ) , ultrashort ( ≈ 70 fs ) Ti:Sa laser pulses with near-critical ( ≈ 10 20 cm − 3 ) helium gas jets, a debris-free targetry with the potential for future compatibility with high ( ≈ 1 Hz ) repetition rate operation. We provide evidence of α particles being forward accelerated up to ≈ 2.7 − MeV energy with a total flux of ≈ 10 11 sr − 1 as integrated over > 0.1 − MeV energies and detected within a 0.5 − mrad solid angle. We also report on on-axis emission of relativistic electrons with an exponentially decaying spectrum characterized by a ≈ 10 − MeV slope, i.e., five times larger than the standard ponderomotive scaling. The total charge of these electrons with energy above 2 MeV is estimated to be of ≈ 1 nC , corresponding to ≈ 0.1 % of the laser drive energy. In addition, we observe the formation of a plasma channel, extending longitudinally across the gas density maximum and expanding radially with time. These results are well captured by large-scale particle-in-cell simulations, which reveal that the detected fast ions most likely originate from reflection off the rapidly expanding channel walls. The latter process is predicted to yield ion energies in the MeV range, which compare well with the measurements. Finally, direct laser acceleration is shown to be the dominant mechanism behind the observed electron energization. Published by the American Physical Society 2024

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

High redshift LBGs from deep broadband imaging for future spectroscopic surveys

Lyman break galaxies (LBGs) are promising probes for clustering measurements at high redshift, z > 2, a region only covered so far by Lyman-α forest measurements. Here, in this paper, we investigate the feasibility of selecting LBGs by exploiting the existence of a strong deficit of flux shortward of the Lyman limit, due to various absorption processes along the line of sight. The target selection relies on deep imaging data from the HSC and CLAUDS surveys in the g, r, z and u bands, respectively, with median depths reaching 27 AB in all bands. The selections were validated by several dedicated spectroscopic observation campaigns with DESI. Visual inspection of spectra has enabled us to develop an automated spectroscopic typing and redshift estimation algorithm specific to LBGs. Based on these data and tools, we assess the efficiency and purity of target selections optimised for different purposes. Selections providing a wide redshift coverage retain 57% of the observed targets after spectroscopic confirmation with DESI, and provide an efficiency for LBGs of 83 ± 3%, for a purity of the selected LBG sample of 90 ± 2%. This would deliver a confirmed LBG density of ~ 620 deg$^{-2}$ in the range 2.3 < z < 3.5 for a r-band limiting magnitude r < 24.2. Selections optimised for high redshift efficiency retain 73% of the observed targets after spectroscopic confirmation, with 89 ± 4% efficiency for 97 ± 2% purity. This would provide a confirmed LBG density of ~ 470 deg$^{-2}$ in the range 2.8 < z < 3.5 for a r-band limiting magnitude r < 24.5.A preliminary study of the LBG sample 3d-clustering properties is also presented and used to estimate the LBG linear bias. A value of b$_{LBG}$ = 3.3 ± 0.2 (stat.) is obtained for a mean redshift of 2.9 and a limiting magnitude in r of 24.2, in agreement with results reported in the literature.

79 ASTRONOMY AND ASTROPHYSICS↗
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 OSTI2021

Half‐sandwich ruthenium complex with a very low overpotential and excellent activity for water oxidation under acidic conditions

Abstract Molecular catalysts are acknowledged for the ability to design reaction sites within well‐defined structures to achieve high catalytic activities. However, in many cases, molecular catalysts undergo structural changes to some other form(s), which are finally the real catalysts. Here, we report two half‐sandwich ruthenium complexes; [Ru([9]aneN3)(bpy)Cl] + 3 and [Ru([9]aneN3)(pic)OH 2 ] 2+ 4 , based on the macrocyclic 1,4,7‐triazacyclononane ([9]aneN3) ligand for water oxidation (WO). The two complexes have similar core but different ancillary ligands, which greatly affected their stability as well as activity for WO. Complex 3 retained high stability and excellent activity (turnover number [TON] = 1250) in chemical WO and first‐order reaction kinetics with respect to [Ce IV ] with a calculated rate constant ( k cat ) of 34.59 s −1 . Further, the complex demonstrated very low overpotential of ~210 mV in electrochemical WO. At an overpotential of only 400 mV, turnover frequency (TOF) of complex 3 was electrochemically estimated to be 131.2 s −1 . In contrast, complex 4 underwent picolinate ligand dissociation, as a deactivation pathway, to form the tri‐aqua derivative. Density functional theory (DFT) calculations are used to explain the dissociation mechanism of picolinate ligand in complex 4 , which happens through a stepwise dissociation mechanism.

Younus, Hussein A.↗
DOE OSTI2021

Heterogeneous Composition of Oxygen-Evolving Complexes in Crystal Structures of Dark-Adapted Photosystem II

Photosystem II (PSII) is a homodimeric protein complex that catalyzes water oxidation at the oxygen-evolving complex (OEC), a heterocubanoid calcium-tetra-manganese cluster. Here, we analyze the omit electron-density peaks of the OEC’s metal ions in five X-ray free-electron laser PSII structures at a resolution between 2.15 Å and 1.95 Å. The omit peaks can be described by the total number of electrons and approximated by the variance of electron density distribution when the distributions are spherically symmetric. We show that the number of electrons of metal centers are different in the two OECs of PSII dimers, implying that either the oxidation states and/or occupancies of individual metal ions are different in the two monomers. In either case, we find that the two OECs of dark-adapted PSII dimers in crystals are not fully synchronized in the same expected S 1 state. Differences in redox states of the OEC in PSII only partially account for the observation that the electron densities integrate to a smaller number of electrons than expected. Differences between the determined and expected relative electron numbers are much larger than the estimated errors, indicating heterogeneity in the OEC composition. Here, the reported findings suggest that two OECs of dark-adapted PSII crystals are typically not fully synchronized in the S 1 state and likely generate heterogeneity in the crystallographical data of PSII intermediate structures.

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

Observations Show Charge Density of Volcanic Plumes is Higher Than Thunderstorms

We analyze slow electric field change and lightning mapping measurements to provide insight into the characteristics of volcanic lightning and the associated implications on charging processes and the charge structure of a Vulcanian eruption plume. Data were obtained during a multi-instrumental field campaign at Sakurajima volcano in 2015 when the Showa crater was active. We combine the electric field change and lightning mapping data from one explosive eruption on June 6, 2015 to identify individual flashes. From this, we interpret the flash type and polarity. In addition, the long-time constant of the electric field change instrument allowed measurement of the quasi-static field associated with charge separation in the eruption plume. We find that both intracloud and cloud-to-ground discharges occurred, and the polarity of cloud-to-ground discharges were all negative. The quasi-static field measurement showed the plume carried a net negative charge. We calculate both the total charge transferred by cloud-to-ground discharges and the net charge density of the eruption plume. We find that cloud-to-ground discharges transfer an average of –0.41C per flash and the net charge density was –33C/ km 3 . Here, the percent error is at least 200%, due to uncertainty in the antenna gain. We show that these estimates are consistent with lightning that is 100 m in length. Further, the average flash rate during the first 8 s following the onset of eruption was five flashes per second. After that time, the flash rate abruptly decreased, which may be related to the end of gas-thrust forcing.

58 GEOSCIENCES↗
DOE OSTI2025

Multireference diffusion Monte Carlo reaches 2D materials

Abstract Quantum confinement in 2D materials strongly enhances electronic correlation effects. Therefore, predicting the properties of these unique materials, with both a high level of accuracy and computational efficiency, without relying on adjustable parameters or functionals, remains an outstanding theoretical challenge. The majority of theoretical studies are based on the approximations of density functional theory (DFT). The reliability of DFT predictions are heavily dependent on the choice of an approximated exchange-correlation functional. Here, we estimate the magnitude of impact of correlation on the total energy for the quintessential 2D material, graphene, by performing and comparing state-of-the-art selected CI and quantum Monte Carlo extrapolated calculations for a single unit cell at the$$\Gamma$$point. We demonstrate that Self-Healing Diffusion Monte Carlo (SHDMC) obtains a very compact, but high-quality wavefunction for this system that lacks the strong basis set dependence displayed by state of the art quantum chemistry methods. The SHDMC wavefunction is of higher quality compared to that obtained from sCI, in the same orbital basis, while being$$\sim$$ 1000 times smaller in terms of determinant count compared to sCI. We also demonstrate that extrapolating SHDMC results to the infinite determinant limit compares extremely well with complete basis set extrapolated sCI. Our work paves the way for future validation of SHDMC applied to challenging 2D materials.

Science & Technology - Other Topics↗
DOE OSTI2021

Morphostatistical characterization of the spatial galaxy distribution through Gibbs point processes

ABSTRACT This paper proposes a morphostatistical characterization of the galaxy distribution through spatial statistical modelling based on inhomogeneous Gibbs point processes. The galaxy distribution is supposed to exhibit two components. The first one is related to the major geometrical features exhibited by the observed galaxy field, here, its corresponding filamentary pattern. The second one is related to the interactions exhibited by the galaxies. Gibbs point processes are statistical models able to integrate these two aspects in a probability density, controlled by some parameters. Several such models are fitted to real observational data via the ABC shadow algorithm. This algorithm provides simultaneous parameter estimation and posterior-based inference, hence allowing the derivation of the statistical significance of the obtained results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

The GMRT archive atomic gas survey – II. Mass modelling and dark matter halo properties across late-type spirals

Studying the kinematics and mass modelling of galaxies from H i 21 cm data provides valuable insights into the properties of both the baryonic components and the dark matter halo in nearby galaxies. Despite many observational studies, mass modelling of galaxies remains challenging due to different limitations. For example, most of the previous studies involving mass modelling are based on rotation curves derived from 2D velocity fields from H i or H α spectroscopic observation which are often affected by beam smearing and projection effect. However, kinematic modelling done by fitting the ‘Tilted ring model’ to 3D data cube is not affected by these issues. In this study, we present and compare 3D kinematic modelling of a pilot sample of 11 galaxies from the GMRT archive atomic gas survey (GARCIA) using two different publicly available pipelines. We model the observed H i rotation curve using 3.6-μm infrared data and SDSS r-band data for stellar contribution, H i surface density profile for gas, and Navarro–Frenk–White profile for dark matter halo; and employ the Markov chain Monte Carlo optimization method for parameter estimation. Further, to validate our analysis, we revisit important scaling relations, e.g. the M gas –M star relation, M star –M halo relation, M gas –M halo relation and Baryonic Tully–Fisher relation. Here, the scaling relations from our analysis are broadly consistent with that reported in the literature. A larger sample of galaxies from GARCIA in the near future will allow studying these scaling relations in greater details.

79 ASTRONOMY AND ASTROPHYSICS↗