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At least 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Complex carbonate phases drive geologic CO2 mineralization

Abstract Geologic carbon sequestration in mafic and ultramafic reservoirs is a scalable strategy for carbon dioxide removal, offering permanent storage via mineralization as stable carbonates. However, there is limited information on the structure and composition of key mineralization endpoints during sequestration. Here, we unravel the atomic structure, composition, and nanoscale morphology of carbonates recovered from a field-scale demonstration of CO 2 mineralization in basalt. Using transmission electron microscopy, we mapped mineralogical variations from the initial to later stages of subsurface carbonate growth and identified a previously unknown cation-ordered ankerite phase that exerts a primary control over carbonation processes. This study has provided a new understanding of subsurface carbonation pathways which will impact the parameterization of predictive geochemical models for future sequestration efforts in basalt formations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Emerging investigator series: kinetics of diopside reactivity for carbon mineralization in mafic–ultramafic rocks

The ongoing use of fossil fuels to supply modern energy demands has necessitated research on combating carbon dioxide (CO 2 ) emissions and climate change. Carbon storage via mineral trapping in basalt and related rocks is a promising strategy. However, mineralization rates depend on the variable minerology that makes up these rock formations. Diopside (CaMgSi 2 O 6 ) is a common pyroxene mineral in ultramafic and mafic rocks including basalt, but relatively little work has been done to understand its carbon mineralization kinetics using hydrated supercritical CO 2 , which induces the formation of reactive nanoscale interfacial water films. Here, in situ XRD experiments at 50–110 °C and 90 bar indicate that diopside transforms into a myriad of Mg/Ca carbonates, including huntite [Mg 3 Ca(CO 3 ) 4 ] and very high magnesium calcite (VHMC, i.e., protodolomite). Through ex situ characterization, we were able to constrain reaction pathways for the dissolution–precipitation transformation process including metastable intermediate precipitates. Experiments performed at variable temperatures enabled Avrami-derived rate constants and an apparent activation energy of 97 ± 16 kJ mol –1 , implying the dissolution of diopside is the rate-limiting step. Density functional theory (DFT) calculations, used to gain molecular insight into the surface stability of the diopside during dissolution, suggest that exposed calcium cations are susceptible to dissolution when put in contact with water given their coordination environment. The collective results point to the high CO 2 mineralization potential of diopside in basalts, which could help guide parameterization of reactive transport models needed to design and permit commercial-scale subsurface carbon storage operations.

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

The SRG/eROSITA All-Sky Survey: Constraints on the structure growth from cluster number counts

Recent advancements in methods used in wide-area surveys have demonstrated the reliability of the number density of galaxy clusters as a viable tool for precision cosmology. Beyond testing the current cosmological paradigm, cluster number counts can also be used to investigate the discrepancies currently affecting cosmological measurements. In particular, cosmological studies based on cosmic shear and other large-scale structure probes routinely find a value for the amplitude of the fluctuations in the universe S​ 8 = σ 8 (Ω m /0.3) 0.5 smaller than the one inferred from the primary cosmic microwave background. In this work, we investigate this tension by measuring structure evolution across cosmic time as probed by the number counts of massive halos with the first SRG/eROSITA All-Sky Survey cluster catalog in the western Galactic hemisphere, complemented with the overlapping Dark Energy Survey Year-3, Kilo-Degree Survey, and Hyper Suprime-Cam data for weak lensing mass calibration, by implementing two different parameterizations and a model-agnostic method. In the first model, we measured the cosmic linear growth index as γ = 1.19 ± 0.21, which is in tension with the standard value of γ = 0.55 but in good statistical agreement with other large-scale structure probes. The second model is a phenomenological scenario in which we rescale the linear matter power spectrum at low redshift to investigate a potential reduction of structure formation, and it provided similar results. Finally, in a third strategy, we considered a standard ΛCDM cosmology, but we separated the cluster catalog into five redshift bins, measuring the cosmological parameters in each and inferring the evolution of the structure formation, finding hints of a reduction. Interestingly, the S ​8 value inferred from the number counts of the cluster eRASS1 when we add a degree of freedom to the matter power spectrum recovers the value inferred by cosmic shear studies. The observed reduction in the growth rate or systematic uncertainties associated with various measurements may account for the discrepancy in the S 8 ​ values suggested between cosmic shear probes and eROSITA cluster number counts and Planck CMB measurements.

cosmological parameters↗
DOE OSTI2014

The role of magnetic fields in hyperon stars

We investigate the effects of strong magnetic fields (SMF) on the properties of neutron stars that have hyperons in their composition. The matter is described by a hadronic model in which a parameterized and derivative coupling between hadrons and mesons is considered. We study the magnetic effects on the equation of state (EoS) from Landau quantization, assuming a density dependent static magnetic field that reaches 10{sup 19} G in the center of the star. The Tolman- Oppenheimer-Volkoff (TOV) equations are solved in order to show the dependence of the massradius relation and population of hyperon stars on the central magnetic field and on different hyperon coupling schemes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Mean-velocity profile of smooth channel flow explained by a cospectral budget model with wall-blockage

A series of recent studies has shown that a model of the turbulent vertical velocity variance spectrum (Fvv) combined with a simplified cospectral budget can reproduce many macroscopic flow properties of turbulent wall-bounded flows, including various features of the mean-velocity profile (MVP), i.e., the “law of the wall”. While the approach reasonably models the MVP’s logarithmic layer, the buffer layer displays insufficient curvature compared to measurements. The assumptions are re-examined here using a direct numerical simulation (DNS) dataset at moderate Reynolds number that includes all the requisite spectral and co-spectral information. Starting with several hypotheses for the cause of the “missing” curvature in the buffer layer, it is shown that the curvature deficit is mainly due to mismatches between (i) the modelled and DNS-observed pressure-strain terms in the cospectral budget and (ii) the DNS-observed Fvv and the idealized form used in previous models. By replacing the current parameterization for the pressure-strain term with an expansive version that directly accounts for wall-blocking effects, the modelled and DNS reported pressure-strain profiles match each other in the buffer and logarithmic layers. Forcing the new model with DNS-reported Fvv rather than the idealized form previously used reproduces the missing buffer layer curvature to high fidelity thereby confirming the “spectral link” between Fvv and the MVP across the full profile. A broad implication of this work is that much of the macroscopic properties of the flow (such as the MVP) may be derived from the energy distribution in turbulent eddies (i.e., Fvv) representing the microstate of the flow, provided the link between them accounts for wall-blocking.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Influence of solution phase environmental heterogeneity and fluctuations on vibronic spectra: Perylene diimide molecular chromophore complexes in solution

Ensembles of ab initio parameterized Frenkel-exciton model Hamiltonians for different perylene diimide dimer systems are used, together with various dissipative quantum dynamics approaches, to study the influence of the solvation environment and fluctuations in chromophore relative orientation and packing on the vibronic spectra of two different dimer systems: a π-stacked dimer in aqueous solution in which the relative chromophore geometry is strongly confined by a phosphate bridge and a side-by-side dimer in dichloromethane involving a more flexible alkyne bridge that allows quasi-free rotation of the chromophores relative to one another. These entirely first-principles calculations are found to accurately reproduce the main features of the experimental absorption spectra, providing a detailed mechanistic understanding of how the structural fluctuations and environmental interactions influence the vibronic dynamics and spectroscopy of solutions of these multi-chromophore complexes.

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

Review of the second charged-particle transport coefficient code comparison workshop

We report the results of the second charged-particle transport coefficient code comparison workshop, which was held in Livermore, California on 24–27 July 2023. This workshop gathered theoretical, computational, and experimental scientists to assess the state of computational and experimental techniques for understanding charged-particle transport coefficients relevant to high-energy-density plasma science. Data for electronic and ionic transport coefficients, namely, the direct current electrical conductivity, electron thermal conductivity, ion shear viscosity, and ion thermal conductivity were computed and compared for multiple plasma conditions. Additional comparisons were carried out for electron–ion properties such as the electron–ion equilibration time and alpha particle stopping power. Overall, 39 participants submitted calculated results from 18 independent approaches, spanning methods from parameterized semi-empirical models to time-dependent density functional theory. In the cases studied here, we find significant differences—several orders of magnitude—between approaches, particularly at lower temperatures, and smaller differences—roughly a factor of five—among first-principles models. We investigate the origins of these differences through comparisons of underlying predictions of ionic and electronic structure. The results of this workshop help to identify plasma conditions where computationally inexpensive approaches are accurate, where computationally expensive models are required, and where experimental measurements will have high impact.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

The contribution of black carbon to global ice nucleating particle concentrations relevant to mixed-phase clouds

Significance The Earth’s climate is affected by the radiative properties of clouds. In clouds containing both supercooled water droplets and ice particles (mixed-phase clouds), cloud lifetime and albedo are affected by the presence of ice nucleating particles (INP). After decades of research, the importance of black carbon (BC) as an INP remains unresolved. In this work, we determined the contribution of BC to INP concentrations ([INP]) from real-world wildfires and prescribed burns. We found that BC does not contribute significantly to [INP] in near-field biomass burning plumes. These results were applied as parameterizations to global climate model output. Combined with previous work on diesel-engine exhaust, we find that BC does not contribute significantly to global [INP] relevant to mixed-phase clouds.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Thermodynamics, morphology, and kinetics of early-stage self-assembly of π-conjugated oligopeptides

Synthetic oligopeptides containing π-conjugated cores self-assemble novel materials with attractive electronic and photophysical properties. All-atom, explicit solvent molecular dynamics simulations of Asp-Phe-Ala-Gly-OPV3-Gly-Ala-Phe-Asp peptides were used to parameterize an implicit solvent model to simulate early-stage self-assembly. Under low-pH conditions, peptides assemble into β-sheet-like stacks with strongly favorable monomer association free energies of ΔF ≈ -25kBT. Aggregation at high-pH produces disordered aggregates destabilized by Coulombic repulsion between negatively charged Asp termini (ΔF ≈ -5kBT). In simulations of hundreds of monomers over 70 ns we observe the spontaneous formation of up to undecameric aggregates under low-pH conditions. Modeling assembly as a continuous-time Markov process, we infer transition rates between different aggregate sizes and microsecond relaxation times for early-stage assembly. Our data suggests a hierarchical model of assembly in which peptides coalesce into small clusters over tens of nanoseconds followed by structural ripening and diffusion limited aggregation on longer time scales. This work provides new molecular-level understanding of early-stage assembly, and a means to study the impact of peptide sequence and aromatic core chemistry upon the thermodynamics, assembly kinetics, and morphology of the supramolecular aggregates.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Optimal reconstruction of baryon acoustic oscillations for DESI 2024

Baryon acoustic oscillations (BAO) provide a robust standard ruler to measure the expansion history of the Universe through galaxy clustering. Density-field reconstruction is now a widely adopted procedure for increasing the precision and accuracy of the BAO detection. With the goal of finding the optimal reconstruction settings to be used in the DESI 2024 galaxy BAO analysis, we assess the sensitivity of the post-reconstruction BAO constraints to different choices in our analysis configuration, performing tests on blinded data from the first year of DESI observations (DR1), as well as on mocks that mimic the expected clustering and selection properties of the DESI DR1 target samples. Overall, we find that BAO constraints remain robust against multiple aspects in the reconstruction process, including the choice of smoothing scale, treatment of redshift-space distortions, fiber assignment incompleteness, and parameterizations of the BAO model. We also present a series of tests that DESI followed in order to assess the maturity of the end-to-end galaxy BAO pipeline before the unblinding of the large-scale structure catalogs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Incorporating atmospheric stability effects into the FLORIS engineering model of wakes in wind farms

Atmospheric stability conditions have an effect on wind turbine wakes. This is an important factor in wind farms in which the wake properties affect the performance of downstream turbines. In the stable atmosphere, wind direction shear has a lateral skewing effect on the wakes. In this study, we describe changes to the FLOw Redirection and Induction in Steady-state (FLORIS) wake engineering model to incorporate and parameterize this effect.

17 WIND ENERGY↗
DOE OSTI2019

Automatic Detection of Clear-Sky Periods From Irradiance Data

Recent degradation studies have illustrated the importance of considering cloud cover when calculating degradation rates, finding more reliable values when the data are restricted to clear sky periods. Several automated methods of determining clear sky periods have been previously developed, but parameterizing and testing the models has been difficult. Here, we use clear sky classifications determined from satellite data to develop an algorithm that determines clear sky periods using only measured irradiance values and modeled clear sky irradiance as inputs. This approach is tested on global horizontal irradiance (GHI) data from ground collectors at six sites across the United States and compared against independent satellite-based classifications. First, 30 separate models were optimized on each individual site at GHI data intervals of 1, 5, 10, 15, and 30 min (sampled on the first minute of the interval). The models had an average F 0.5 score of 0.949 ± 0.035 on a holdout test set. Next, optimizations were performed by aggregating data from different locations at the same interval, yielding one model per data interval. This paper yielded an average F 0.5 of 0.946 ± 0.037. A final, 'universal' optimization that was trained on data from all sites at all intervals provided an F 0.5 score of 0.943 ± 0.040. The optimizations all provide improvements on a prior, unoptimized clear sky detection algorithm that produces F 0.5 scores that average to 0.903 ± 0.067. Our paper indicates that a single algorithm can accurately classify clear sky periods across locations and data sampling intervals.

14 SOLAR ENERGY↗
DOE OSTI2025

Diffusion power spectra as a window into dynamic materials architecture

Chemical recycling of commodity and specialty polymers presents a multifaceted challenge for industrial societies. On one hand, macromolecular architectures must be engineered to yield durable products that, on the other hand, rapidly deconstruct to recyclable monomers under pre-determined conditions. Polymer deconstruction is a chemical process that requires deep understanding of molecular reactivity in heterogeneous media, where porous material architectures evolve in both space and time. To build this understanding, we develop herein experimental and analytical methods describing sets of diffusive eigenmodes that exist within time-varying, non-Euclidean boundary conditions, a situation commonly encountered in the reactive deconstruction of polymers where chain fragments splay, alter their local dynamics, and evolve in their confinement of reacting media. Diffusion power spectra, discerned experimentally by NMR, yield polymer and solvent frequency-domain velocity autocorrelation functions that are analyzed in the context of physical models for chemical reactions parameterized with fractal mathematics. The results connect local motion in polymers to chemical reactivity during acidolysis of circular elastomers.

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

Shoreline wave breaking strongly enhances the coastal sea spray aerosol population: Climate and air quality implications

Sea spray aerosol (SSA) emission is a major source of atmospheric aerosols, influencing global climate and coastal air quality. Much of our knowledge about SSA derives from coastal observations near shorelines, but whether and when these observations accurately represent open oceans remain unclear. Here, we show that strong nearshore SSA production during high-wave periods greatly enhances downwind cloud condensation nuclei (CCN) and aerosol mass concentrations. Strong shoreline wave breaking is widespread globally, and swell waves, which are decoupled from local winds, play a dominant role in many coastal regions. Therefore, extrapolating results based on coastal measurements to open oceans may significantly overestimate SSA concentration and its contribution to CCN and, by extension, the impact of SSA on clouds and climate. Additionally, the strong enhancement of coastal aerosol population by shoreline wave breaking and its environmental impact on coastal communities cannot be captured by current regional models, which do not parameterize nearshore SSA generation using wave energy or completely neglect it.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Analysis and Simulation of One-Dimensional Transport Models for Lithium Symmetric Cells

The main objective of this paper is to analyze transport models for lithium symmetric cells and arrive at an efficient model and code to simulate the same. Two one-dimensional models are considered. The first model uses the dilute solution Nernst–Planck equations in conjunction with the electroneutrality assumption (EN-NP model). For binary electrolytes, an analytical solution for electrolyte concentration is derived and compared with numerical solutions by an approximate finite volume method. The second approach relaxes the electroneutrality assumption by way of Poisson’s equation for the electrostatic potential (PNP model). The computational difficulties of the PNP model are tackled using the approximate finite volume method, with demonstrated convergence characteristics even with bulk dimensions several orders of magnitude larger than the characteristic double layer size. A robust code is developed for the PNP model. The computationally efficient transport models can facilitate simulations, physical understanding, and analysis. This is illustrated by a case study in which these models are coupled with modified kinetic models, which are then parameterized with experimental voltage response data using a systems-level approach. The estimated parameters provide further insight into the electrochemical phenomena underpinning voltage transitions in symmetric cells.

25 ENERGY STORAGE↗
DOE OSTI2021

Skywalker v.2

SAND2022-2193 O Skywalker is a software library that facilitates the creation of test drivers for atmospheric parameterizations used in climate models. 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.

Overfelt, James↗
DOE OSTI2022

The Influence of Shallow Cloud Populations on Transitions to Deep Convection in the Amazon

Abstract In this study, a pair of convection-permitting (2-km grid spacing), month-long, wet-season Weather Research and Forecasting (WRF) Model simulations with and without the eddy-diffusivity mass-flux (EDMF) scheme are performed for a portion of the Green Ocean Amazon (GoAmazon) 2014/15 field campaign period. EDMF produces an ensemble of subgrid-scale convective plumes that evolve in response to the boundary layer meteorological conditions and can develop into shallow clouds. The objective of this study is to determine how different treatments of shallow cumulus clouds (i.e., with and without EDMF) impact the total cloud population and precipitation across the Amazonian rain forest, with emphasis on impacts on the likelihood of shallow-to-deep convection transitions. Results indicate that the large-scale synoptic conditions in the EDMF and control simulations are nearly identical; however, on the local scale their rainfall patterns diverge drastically and the biases decrease in EDMF. The EDMF scheme significantly increases the frequency of shallow clouds, but the frequencies of deep clouds are similar between the simulations. Deep convective clouds are tracked using a cloud-tracking algorithm to examine the impact of shallow cumulus on the surrounding ambient environment where deep convective clouds initiate. Results suggest that a rapid increase of low-level cloudiness acts to cool and moisten the low to midtroposphere during the day, favoring the transition to deep convection.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

The Relationship between Precipitation and Precipitable Water in CMIP6 Simulations and Implications for Tropical Climatology and Change

It is well documented that over the tropical oceans, column-integrated precipitable water (pw) and precipitation (P) have a nonlinear relationship. In this study moisture budget analysis is used to examine this P–pw relationship in a normalized precipitable water framework. It is shown that the parameters of the nonlinear relationship depend on the vertical structure of moisture convergence. Specifically, the precipitable water values at which precipitation is balanced independently by evaporation versus by moisture convergence define a critical normalized precipitable water, pw nc . This is a measure of convective inhibition that separates tropical precipitation into two regimes: a local evaporation-controlled regime with widespread drizzle and a precipitable water–controlled regime. Most of the 17 CMIP6 historical simulations examined here have higher pw nc compared to ERA5, and more frequently they operate in the drizzle regime. When compared to observations, they overestimate precipitation over the high-evaporation oceanic regions off the equator, thereby producing a ‘‘double ITCZ’’ feature, while underestimating precipitation over the large tropical landmasses and over the climatologically moist oceanic regions near the equator. The responses to warming under the SSP585 scenario are also examined using the normalized precipitable water framework. It is shown that the critical normalized precipitable water value at which evaporation versus moisture convergence balance precipitation decreases as a result of the competing dynamic and thermodynamic responses to warming, resulting in an increase in drizzle and total precipitation. Statistically significant historical trends corresponding to the thermodynamic and dynamic changes are detected in ERA5 and in lowintensity drizzle precipitation in the PERSIANN precipitation dataset.

54 ENVIRONMENTAL SCIENCES↗