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DOE OSTI2019

Clustering in structure and reactions using configuration interaction techniques

Atomic nuclei are remarkable quantum many-body systems where clustering properties develop naturally from underlying interactions between the constituent nucleons. Clustering degrees of freedom manifest themselves in multiple structure and reaction observables. Our goal is to study nuclear clustering and its emergence in many-nucleon dynamics from nucleon-nucleon interactions. Clustering is a phenomenon that is known to emerge on the boundary between structure and reactions, therefore developing appropriate techniques that bridge the structure-reaction divide and establishing connections to observables is among our principal objectives. Showing consistency and how the new techniques can be reduced to well established other methods is an important part of this work. Here, the configuration-interaction technique based on second quantization is used to treat the quantum many-body problem assuring that fermionic antisymmetry is fully satisfied. The use of the harmonic oscillator single-particle basis allows for the center-of-mass coordinate to be separated and prepared in a desired oscillator state for each cluster. The relative motion reaction basis channels are constructed by coupling clusters in different harmonic oscillator states with respect to their relative motion. Finally, using a resonating group method strategy we solve the generalized eigenvalue problem to obtain scattering channels. Structural clustering characteristics are discussed and the modified harmonic oscillator representation for scattering equations method is used to extract scattering observables. New methods for treating clustering problems have been put forward. We demonstrate broad applicability of the developed techniques. Examples highlight connections with algebraic techniques, and the role of approximations leading to algebraic limits is assessed using realistic examples. Various types of clustering characteristics are used to study alpha clustering in light nuclei that are relevant to currently ongoing experimental efforts. We demonstrate the emergence of strongly clustered bands of states in beryllium, triple alpha channels in 12 C, and molecular type clustering in 21 Ne. Starting from nucleon-nucleon interactions without any additional assumptions scattering phase shifts for alpha-alpha scattering are determined and shown to be consistent with those observed. In this work we put forward a new configuration-interaction-based method that targets the physics of clustering, and further unifies nuclear structure and reactions. We provide detailed discussions and many examples highlighting features and advantages of the approach.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1994

Gravitational collapse of small-scale structure as the origin of the Lyman-alpha forest

If gravitational clustering is a hierarchical process, the present large-scale structure of the galaxy distribution implies that structures on smaller scales must have formed at high redshift. We simulate the formation of small-scale structure (average cell mass: (delta) bar m(sub b) = 10(sup 4.2) solar mass) and the evolution of photoionized gas, in the specific case of the CDM + Lambda model. The photoionized gas has a natural minimal scale of collapse, the Jeans scale (m(sub b,J) is approximately equal to 10(exp 9) solar mass). We find that low column density (N(sub HI) is less than or equal to 10(exp 14)/sq cm) lines originate in regions resembling Zel'dovich pancakes, where gas with overdensities in the range 3-30 is enclosed by two shocks but is typically reexpanding at approximately the Hubble velocity. However, higher column density lines stem from more overdense regions where the shocked gas is cooling. We show that this model can probably account for the observed number of lines, their distribution in column density and b-parameters, as well as the cloud physical sizes as observed in gravitationally lensed quasars. We find a redshift evolution that is too steep; however, this may be due to insufficient dynamical range in the simulation or because the specific model is incorrect. The model predicts that high signal-to-noise observations should find systematic deviations from Voigt profiles, mainly in the form of broad wings in the line profiles, and that a fluctuating Gunn-Peterson effect will be detected, which can be modeled as a superposition of weak lines with a wide range of b-parameters.

Cen, Renyue↗

DOE OSTI2024

ELECTRONIC STRUCTURE METHODS AND PROTOCOLS WITH APPLICATION TO DYNAMICS, KINETICS AND THERMOCHEMISTRY

Hydrocarbon combustion involves the reaction dynamics of a tremendous number of species beginning with many-component fuel mixtures and proceeding via a complex system of intermediates to form primary and secondary products. Combustion conditions corresponding to new advanced engines and/or alternative fuels rely increasingly on autoignition and low-temperature-combustion chemistry. In these regimes various transient radical species such as HO2, ROO·, ·QOOH, HCO, NO2, HOCO, and Criegee intermediates play important roles in determining the detailed as well as more general dynamics. A clear understanding and accurate representation of these processes is needed for effective modeling. Given the difficulties associated with making reliable experimental measurements of these systems, computation can play an important role in developing these energy technologies. Accurate calculations have their own challenges since even within the simplest dynamical approximations such as transition state theory, the rates depend exponentially on critical barrier heights and these may be sensitive to the level of quantum chemistry. Moreover, it is well-known that in many cases it is necessary to go beyond statistical theories and consider the dynamics. Quantum tunneling, resonances, radiative transitions, and non-adiabatic effects governed by spin-orbit or derivative coupling can be determining factors in those dynamics. Building upon progress made during a period of prior support through the DOE Early Career Program, this project combines developments in the areas of potential energy surface (PES) fitting and multistate multireference quantum chemistry to allow spectroscopically and dynamically/kinetically accurate investigations of key molecular systems (such as those mentioned above), many of which are radicals with strong multireference character and have the possibility of multiple electronic states contributing to the observed dynamics. An ongoing area of investigation is to develop general strategies for robustly convergent electronic structure theory for global multichannel reactive surfaces including diabatization of energy and other relevant surfaces such as dipole transition. Combining advances in ab initio methods with automated interpolative PES fitting allows the construction of high-quality PESs (incorporating thousands of high-level data) to be done rapidly through parallel processing on high-performance computing (HPC) clusters. In addition, new methods and approaches to electronic structure theory will be developed and tested through applications. This project will explore limitations in traditional multireference calculations (e.g., MRCI) such as those imposed by internal contraction, lack of high-order correlation treatment and poor scaling. Methods such as DMRG-based extended active-space CASSCF and various Quantum Monte Carlo (QMC) methods will be applied (including VMC/DMC and FCIQMC). Insight into the relative significance of different orbital spaces and the robustness of application of these approaches on leadership class computing architectures will be gained. Synergy with other components of this research program such as automated PES fitting and multireference quantum chemistry will be used to address challenges encountered by the standard approaches to computational thermochemistry (those being single-reference quantum chemistry and perturbative treatments of the anharmonic vibrational energy, which break down for some cases of electronic structure or floppy strongly coupled vibrational modes).

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2015

Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory

The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H{sup 12}C–{sup 12}CH–DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

Ionized gas and planetary nebulae in the bulge of the blue S0 galaxy NGC 5102

We present the results of an investigation into the morphology and dynamics of ionized gas in the bulge of the gas-rich S0 galaxy NGC 5102. We show that the bulge of NGC 5102 contains a ring of ionized gas, approximately 1.3 kpc in diameter, which is centered well away from the nucleus. Through spectroscopy and (O III) lambda-5007 imaging, we show that the gas is excited by a low-velocity shock, which varies from approximately 50 to approximately 70 km/s along the ring. Fabry-Perot images in H-alpha confirm that the gas is moving slowly, and suggest that the structure is a supershell, approximately 10(exp 7) yr old. This age is significantly younger than the galaxy's nuclear starburst, which is approximately 2 x 10(exp 8) yr old. We also use our (O III) lambda-5007 images to identify planetary nebulae (PNs) in the bulge and inner disk of NGC 5102. Using the planetary nebula luminosity function, we derive a distance modulus to the galaxy of (m - M)(sub 0) = 27.47(sup +0.18)(sub -0.27), or 3.1(sup +0.3)(sub -0.4) Mpc, confirming its membership in the NGC 5128 group. Our derived value of 47.2(sup +12.2)(sub -9.2) x 10(exp -9) for the bolometric luminosity-specific PN density, alpha(sub 2.5), is higher than that observed for the bulge of M31 or the giant ellipticals of the Virgo Cluster, but not significantly different from that found for the small, normal ellipticals NGC 3377 or M32. The high value for alpha(sub 2.5) suggests that virtually all of NGC 5102's stars will someday evolve through the planetary nebula stage.

Mcmillan, Russet↗

DOE OSTI2020

Three-dimensional super line-localization in low signal-to-noise microscope images via prior-apprised unsupervised learning (PAUL)

Biological processes such as processive enzyme turnover and intracellular cargo tracking involve the dynamic motion of a small "article" along a curvilinear biopolymer track. To understand these processes that occur across multiple length and time scales, one must acquire both the trajectory of the particle and the position of the track along which it moves, possibly by combining high-resolution single-particle tracking with conventional microscopy. Yet, usually there is a significant resolution mismatch between these modalities: while the tracked particle is localized with a precision of 10 nm, the image of the surroundings is limited by optical difraction, with 200 nm lateral and 500 nm axial resolutions. Compared to the particle's trajectory, the surrounding curvilinear structure appears as a blurred and noisy image. This disparity in the spatial resolutions of the particle trajectory and the surrounding curvilinear structure image makes data reconstruction, as well as interpretation, particularly challenging. Analysis is further complicated when the curvilinear structures are oriented arbitrarily in 3D space. Here, we present a prior-apprised unsupervised learning (PAUL) approach to extract information from 3D images where the underlying features resemble a curved line such as a filament or microtubule. This three-stage framework starts with a Hessian-based feature enhancement, which is followed by feature registration, where local line segments are detected on repetitively sampled subimage tiles. In the final stage, statistical learning, segments are clustered based on their geometric relationships. Principal curves are then approximated from each segment group via statistical tools including principal component analysis, bootstrap and kernel transformation. This procedure is characterized on simulated images, where sub-voxel medium deviations from true curves have been achieved. The 3D PAUL approach has also been implemented for successful line localization in experimental 3D images of gold nanowires obtained using a multifocal microscope. Lastly, this work not only bridges the resolution gap between two microscopy modalities, but also allows us to conduct 3D super line-localization imaging experiments, without using super-resolution techniques.

42 ENGINEERING↗

NASA NTRS1995

Blue lobes in the Hydra A cluster central galaxy

We present new U- and I-band images of the centrally dominant galaxy in the Hydra A cluster, obtained with the 2.5 m Isaac Newton Telescope at La Palma. The galaxy is centered in a poor, X-ray-luminous cluster whose gaseous intracluster medium is apparently cooling at a rate of m-dot(sub CF) approximately 3000 solar masses/yr. The galaxy's structure is that of a normal giant elliptical galaxy, apart from the central approximately 8 x 6 arcsec (approximately 12 x 9 kpc) region which contains an unusually blue, lobelike structure that is spatially coincident with a luminous emission-line nebula in rotation about the nucleus. Based on near spatial coincidence of the central continuum structure and the emission-line nebula, we suggest that the blue continuum is due to a warm stellar population in a central disk. In order to isolate and study the structure of the disk, we have subtracted a smooth galactic background model from the U-band image. The disk's surface brightness profiles along its major and minor axes decline roughly exponentially with radius. The disk's axial ratio is consistent with a nearly edge-on thick disk or a thin disk that is inclined with respect to the line of sight. The bluest regions, located a few arcsec on either side of the nucleus (giving the lobelike appearance), may be due to locally enhanced star formation or a seeing-blurred ring of young stars embedded in the disk observed nearly edge-on. If star-formation is occurring with the local initial mass function, the central color, surface brightness, and dynamical mass would be consistent with models for star formation at a rate of less than and approximately 1 solar masses/yr which has persisted for the past approximately 10(exp 9) yr, a short burst (10(exp 7) yr) of star formation at a rate of approximately 30 solar masses/yr which occurred less than and approximately 10(exp 8) yr ago, or an instantaneous burst of star formation which occurred approximately 5 x 10(exp 7) yr ago. While the young population contributes approximately 30%-40% of the central U-band luminosity, its mass would be less than and approximately 1% to less than and approximately 10% (10(exp 8) solar masses - 2 x 10(exp 9) solar masses of the galaxy's central dynamical mass. We consider a number of possible origins for the disk material.

Mcnamara, Brian R.↗

NASA NTRS1994

Two-fluid simulations of galaxy formation

We investigate the formation of galaxies and larger structure with a simulation modeling two gravitationally coupled fluids representing dark matter and baryons. The baryon gas dynamics are calculated with a smoothed particle hydrodynamics (SPH) method, and the physics modeled includes thermal pressure, shock heating, and radiative cooling. We simulate a 16 Mpc periodic cube with 64(exp 3) particles in each fluid and 10% baryon mass fraction. We confirm, for the first time experimentally, disk formation as a natural consequence of hierarchical clustering in a large-scale cosmological environment. The majority of isolated galaxies exhibit centrifugally supported disks. A power-law relation between cold baryonic mass and maximum rotation velocity is found, M varies as nu(sub rot)(exp alpha) with alpha = 2.5 after correcting for differential numerical resolution. Both the spatial and velocity distributions of the simulated galaxies are biased with respect to the dark matter. A counts-in-cells analysis indicates that an unphysical degree of merging in the central cluster is likely responsible for the antibias signal in the correlation function. A robust, scale-dependent velocity bias is measured. The ratio of galaxy to dark matter pairwise velocity dispersions on a scale of 1 Mpc is 0.7. The amplitude is only mildly dependent on redshift or mass cutoff and scales with separation as r(exp 0.2). The degree to which these results depend on numerical parameters is discussed. Mass resolution plays a key role in controlling the resulting fraction of cold, dense baryons. The mass fraction associated with galaxies decreases by a factor of approximately greater than 3 when the mass per particle is increased by a factor 8. Photoionization and energy input from supernova will have to be included to determine more carefully the fraction of highly dissipated material and the characteristics of the stellar component of galaxies.

Evrard, August E.↗

DOE OSTI2016

Climate and edaphic controllers influence rhizosphere community assembly for a wild annual grass

The interface between roots and soil, known as the rhizosphere, is a dynamic habitat in the soil ecosystem. Unraveling the factors that control rhizosphere community assembly is a key starting point for understanding the diversity of plant-microbial interactions that occur in soil. The goals of this study were to determine how environmental factors shape rhizosphere microbial communities, such as local soil characteristics and the regional climate, and to determine the relative influence of the rhizosphere on microbial community assembly compared to the pressures imposed by the local and regional environment. We identified the bacteria present in the soil immediately adjacent to the roots of wild oat (Avena spp.) in three California grasslands using deep Illumina 16S sequencing. Rhizosphere communities were more similar to each other than to the surrounding soil communities from which they were derived, despite the fact that the grasslands studied were separated by hundreds of kilometers. The rhizosphere was the dominant factor structuring bacterial community composition (38% variance explained), and was comparable in magnitude to the combined local and regional effects (22% and 21%, respectively). Rhizosphere communities were most influenced by factors related to the regional climate (soil moisture and temperature), while background soil communities were more influenced by soil characteristics (pH, CEC, exchangeable cations, clay content). The Avena core microbiome was strongly phylogenetically clustered according to the metrics NRI and NTI, which indicates that selective processes likely shaped these communities. Furthermore, 17% of these taxa were not detectable in the background soil, even with a robust sequencing depth of approximately 70,000 sequences per sample. In conclusion, these results support the hypothesis that roots select less abundant or possibly rare populations in the soil microbial community, which appear to be lineages of bacteria that have made a physiological tradeoff for rhizosphere competence at the expense of their competitiveness in non-rhizosphere soil.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Scalable Generation of High-fidelity Synthetic Population Ensembles

Used within social simulations, synthetic population ensembles enable uncertainty quantification (UQ) methods for obtaining more robust model inference and prediction. A synthetic population ensemble is a series of plausible virtual reconstructions of an area’s population at the granularity of people and residences, generated stochastically to preserve privacy of the source population survey’s respondents. In this paper, we demonstrate the production of large synthetic population ensembles for the U.S. via Oak Ridge National Laboratory’s UrbanPop framework to support modeling of high spatial resolution energy affordability metrics from nationwide social surveys in collaboration with the fusionACS project. The study involves two scenarios: creating ensembles for (1) 17 U.S. metropolitan areas in 2019 and (2) full U.S. Census Divisions in 2023, with each scenario consisting of 41 population instances (a base realization and 40 replicates). To accomplish this task at scale, we configured an integrated system within a research cloud, comprised of virtual containerizations, GPU-enhanced functionality, and orchestrated deployments of UrbanPop’s maturing Likeness Python ecosystem. Results demonstrate we maintained high-fidelity approximations of residential totals by areas of interest and the demographic characteristics of neighborhoods while reducing manual workflow burdens. Finally, we discuss plans to fine-tune and further develop our automated workflows for truly distributed job orchestration to increase computational efficiency, as well as provide an outlook for broadening applications of the ensembles.

Cluster computing↗

NASA NTRS2005

Coronal Structures in Cool Stars

We have extended our study of the structure of coronas in cool stars to very young stars still accreting from their surrounding disks. In addition we are pursing the connection between coronal X-rays and a powerful diagnostic line in the infrared, the He I 10830Angstrom transition of helium. Highlights of these are summarized below including publications during this reporting period and presentations. Spectroscopy of the infrared He I (lambda10830) line with KECK/NIRSPEC and IRTF/CSHELL and of the ultraviolet C III (lambda977) and O VI (lambda1032) emission with FUSE reveals that the classical T Tauri star TW Hydrae exhibits P Cygni profiles, line asymmetries, and absorption indicative of a continuous, fast (approximately 400 kilometers per second), hot (approximately 300,000 K) accelerating outflow with a mass loss rate approximately 10(exp -11)-10(exp -12) solar mass yr(sup -1) or larger. Spectra of T Tauri N appear consistent with such a wind. The source of the emission and outflow seems restricted to the stars themselves. Although the mass accretion rate is an order of magnitude less for TW Hya than for T Tau, the outflow reaches higher velocities at chromospheric temperatures in TW Hya. Winds from young stellar objects may be substantially hotter and faster than previously thought. The ultraviolet emission lines, when corrected for absorption are broad. Emission associated with the accretion flow and shock is likely to show turbulent broadening. We note that the UV line widths are significantly larger than the X-ray line widths. If the X-rays from TW Hya are generated at the accretion shock, the UV lines may not be directly associated with the shock. On the other hand, studies of X-ray emission in young star clusters, suggest that the strength of the X-ray emission is correlated with stellar rotation, thus casting doubt on an accretion origin for the X-rays. We are beginning to access the infrared spectral region where the He I 108308Angstroms transition occurs. This line is particularly useful as a diagnostic of coronal radiation since it is formed by recombination following photoionization of neutral helium by coronal X-rays. Because the lower level of the transition is metastable, infrared radiation from the stellar photosphere is absorbed which provides a diagnostic of atmospheric dynamics. This transition is useful both in young stars in the T Tauri phase and in active cool star binaries. We will investigate the influence of coronal x-rays on the strength of this transition.

Oliversen, Ronald↗

DOE OSTI2022

Density functional theory of water with the machine-learned DM21 functional

The delicate interplay between functional-driven and density-driven errors in density functional theory (DFT) has hindered traditional density functional approximations (DFAs) from providing an accurate description of water for over 30 years. Recently, the deep-learned DeepMind 21 (DM21) functional has been shown to overcome the limitations of traditional DFAs as it is free of delocalization error. To determine if DM21 can enable a molecular-level description of the physical properties of aqueous systems within Kohn–Sham DFT, we assess the accuracy of the DM21 functional for neutral, protonated, and deprotonated water clusters. Furthermore, we find that the ability of DM21 to accurately predict the energetics of aqueous clusters varies significantly with cluster size. Additionally, we introduce the many-body MB-DM21 potential derived from DM21 data within the many-body expansion of the energy and use it in simulations of liquid water as a function of temperature at ambient pressure. We find that size-dependent functional-driven errors identified in the analysis of the energetics of small clusters calculated with the DM21 functional result in the MB-DM21 potential systematically overestimating the hydrogen-bond strength and, consequently, predicting a more ice-like local structure of water at room temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2002

Fluid Dynamics of Bubbly Liquids

Experiments have been performed to study the average flow properties of inertially dominated bubbly liquids which may be described by a novel analysis. Bubbles with high Reynolds number and low Weber number may produce a fluid velocity disturbance that can be approximated by a potential flow. We studied the behavior of suspensions of bubbles of about 1.5 mm diameter in vertical and inclined channels. The suspension was produced using a bank of 900 glass capillaries with inner diameter of about 100 microns in a quasi-steady fashion. In addition, salt was added to the suspension to prevent bubble-bubble coalescence. As a result, a nearly monodisperse suspension of bubble was produced. By increasing the inclination angle, we were able to explore an increasing amount of shear to buoyancy motion. A pipe flow experiment with the liquid being recirculated is under construction. This will provide an even larger range of shear to buoyancy motion. We are planning a microgravity experiment in which a bubble suspension is subjected to shearing in a couette cell in the absence of a buoyancy-driven relative motion of the two phases. By employing a single-wire, hot film anemometer, we were able to obtain the liquid velocity fluctuations. The shear stress at the wall was measured using a hot film probe flush mounted on the wall. The gas volume fraction, bubble velocity, and bubble velocity fluctuations were measured using a homemade, dual impedance probe. In addition, we also employed a high-speed camera to obtain the bubble size distribution and bubble shape in a dilute suspension. A rapid decrease in bubble velocity for a dilute bubble suspension is attributed to the effects of bubble-wall collisions. The more gradual decrease of bubble velocity as gas volume fraction increases, due to subsequent hindering of bubble motion, is in qualitative agreement with the predictions of Spelt and Sangani for the effects of potential-flow bubble-bubble interactions on the mean velocity. The ratio of the bubble velocity variance to the square of the mean is 0(0.1). For these conditions Spelt and Sangani predicted that the homogeneous suspension would be unstable and clustering into horizontal rafts will take place. Evidence for bubble clustering is obtained by analysis of video images. The liquid velocity variance is larger than would be expected for a homogeneous suspension and the liquid velocity frequency spectrum indicates the presence of velocity fluctuations that are slow compared with the time for the passage of an individual bubble. These observations provide further evidence for bubble clustering.

Tsang, Y. H.↗

NASA NTRS2011

Visible and Near-IR Reflectance Spectra of Smectite Acquired Under Dry Conditions for Interpretation of Martian Surface Mineralogy

Visible and near-IR (VNIR) spectra from the MEx OMEGA and the MRO CRISM hyper-spectral imaging instruments have spectral features associated with the H2O molecule and M OH functional groups (M = Mg, Fe, Al, and Si). Mineralogical assignments of martian spectral features are made on the basis of laboratory VNIR spectra, which were often acquired under ambient (humid) conditions. Smectites like nontronite, saponite, and montmorillionite have interlayer H2O that is exchangeable with their environment, and we have acquired smectite reflectance spectra under dry environmental conditions for interpretation of martian surface mineralogy. We also obtained chemical, Moessbauer (MB), powder X-ray diffraction (XRD), and thermogravimetric (TG) data to understand variations in spectral properties. VNIR spectra were recorded in humid lab air at 25-35C, in a dynamic dry N2 atmosphere (50-150 ppmv H2O) after exposing the smectite samples (5 nontronites, 3 montmorillionites, and 1 saponite) to that atmosphere for up to approximately l000 hr each at 25-35C, approximately 105C, and approximately 215C, and after re-exposure to humid lab air. Heating at 105C and 215C for approximately 1000 hr is taken as a surrogate for geologic time scales at lower temperatures. Upon exposure to dry N2, the position and intensity of spectral features associated with M-OH were relatively insensitive to the dry environment, and the spectral features associated with H2O (e.g., approximately 1.90 micrometers) decreased in intensity and are sometimes not detectable by the end of the 215C heating step. The position and intensity of H2O spectral features recovered upon re-exposure to lab air. XRD data show interlayer collapse for the nontronites and Namontmorillionites, with the interlayer remaining collapsed for the latter after re-exposure to lab air. The interlayer did not collapse for the saponite and Ca-montmorillionite. TG data show that the concentration of H2O derived from structural OH was invariant to the dry N2 treatment for saponite and the montmorillionites, but the nontronites had additional structural OH after treatment. Upon exposure to dry N2, the VNIR spectra also acquired a red slope with decreasing albedo between approximately 0.4 and approximately 2.0 micrometers. The magnitude of the effects covaries with exposure time to dry N2 and heating temperature. Upon re-exposure to lab air, the slope and albedo do not completely recover to pre-exposure values. MB data show that these effects do not result from partial reduction of ferric to ferrous iron, and TG data show they do not result from loss of structural OH. Possible explanations include formation of small clusters of (superparamagnetic) ferric oxide and reduced smectite crystallinity. The difference in spectral properties between spectra acquired in humid lab air and under dry conditions are consequential for interpretation of CRISM and OMEGA spectra. For example, nontronite by itself and not nontronite plus ferrihydrite can account for the red spectral slope in martian spectra where nontronite is indicated by the Fe-OH spectral features.

Morris, Richard V.↗

DOE OSTI2023

Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support

Platinum nanoparticles (Pt-NPs) supported on titania surfaces are costly but indispensable heterogeneous catalysts because of their highly effective and selective catalytic properties. Therefore, it is vital to understand their physicochemical processes during catalysis to optimize their use and to further develop better catalysts. However, simulating these dynamic processes is challenging due to the need for a reliable quantum chemical method to describe chemical bond breaking and bond formation during the processes but, at the same time, fast enough to sample a large number of configurations required to compute the corresponding free energy surfaces. Density functional theory (DFT) is often used to explore Pt-NPs; nonetheless, it is usually limited to some minimum-energy reaction pathways on static potential energy surfaces because of its high computational cost. In this work, we report a combination of the density functional tight binding (DFTB) method as a fast but reliable approximation to DFT, the steered molecular dynamics (SMD) technique, and the Jarzynski equality to construct free energy surfaces of the temperature-dependent diffusion and growth of platinum particles on a titania surface. In particular, we present the parametrization for Pt-X (X = Pt, Ti, or O) interactions in the framework of the second-order DFTB method, using a previous parametrization for titania as a basis. The optimized parameter set was used to simulate the surface diffusion of a single platinum atom (Pt 1 ) and the growth of Pt 6 from Pt 5 and Pt 1 on the rutile (110) surface at three different temperatures (T = 400, 600, 800 K). The free energy profile was constructed by using over a hundred SMD trajectories for each process. We found that increasing the temperature has a minimal effect on the formation free energy; nevertheless, it significantly reduces the free energy barrier of Pt atom migration on the TiO 2 surface and the transition state (TS) of its deposition. In a concluding remark, the methodology opens the pathway to quantum chemical free energy simulations of Pt-NPs’ temperature-dependent growth and other transformation processes on the titania support.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

The impact of environmental effects on active galactic nuclei: A decline in the incidence of ionized outflows

Active galactic nuclei (AGNs) have generally been considered to be less frequent in denser environments due to a lower number of galaxy-galaxy interactions and/or the removal of their gas-rich reservoirs by the dense intergalactic medium. However, recent observational and theoretical works suggest that the effect of ram-pressure stripping acting on galaxies in dense environments might reduce the angular momentum of their gas, causing it to infall towards the super massive black hole at their centre, activating the AGN phase. In this work we explore the connection between environment and nuclear activity by evaluating the variation in the incidence of ionized outflows, a common phenomenon associated with nuclear activity, in AGNs across different environments. We select a sample of approximately 3300 optical AGNs from the Sloan Digital Sky Survey Data Release 13, which we match with a group catalogue to identify galaxies in isolation or residing in groups. We further probe their environments through the projected distance to the central galaxy of the group or cluster and the projected surface density to the fifth neighbour (δ 5 ). The presence of ionized outflows is determined through the modelling of the [O III] λ5007 emission line. We find that at lower masses (< 10 10.3 M ⊙ ), the fraction of ionized outflows is significantly lower in satellite AGNs (~7%) than in isolated (~22%) AGNs, probably due to their different AGN luminosity, L [O III] , in this stellar mass range. The fraction of outflows decreases at distances closer to the central galaxy of the group or cluster for all satellite AGNs; however, only the lower-mass ones (10 9 - 10 10.3 M ⊙ ) display a significant decline with δ 5 . Although this study does not include AGNs in the densest regions of galaxy clusters, our findings suggest that AGNs in dense environments accrete less gas than those in the field, potentially due to the removal of the gas reservoirs via stripping or starvation, leading to a negative connection between environment and AGN activity. Based on our results, we propose that the observed change in the incidence of outflows when moving towards denser regions of groups and clusters could contribute to the higher gas metallicities of cluster galaxies compared to field galaxies, especially at lower masses.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Lorentz Symmetry Group, Retardation, Intergalactic Mass Depletion and Mechanisms Leading to Galactic Rotation Curves

The general theory of relativity (GR) is symmetric under smooth coordinate transformations, also known as diffeomorphisms. The general coordinate transformation group has a linear subgroup denoted as the Lorentz group of symmetry, which is also maintained in the weak field approximation to GR. The dominant operator in the weak field equation of GR is thus the d’Alembert (wave) operator, which has a retarded potential solution. Galaxies are huge physical systems with dimensions of many tens of thousands of light years. Thus, any change at the galactic center will be noticed at the rim only tens of thousands of years later. Those retardation effects are neglected in the present day galactic modelling used to calculate rotational velocities of matter in the rims of the galaxy and surrounding gas. The significant differences between the predictions of Newtonian instantaneous action at a distance and observed velocities are usually explained by either assuming dark matter or by modifying the laws of gravity (MOND). In this paper, we will show that, by taking general relativity seriously without neglecting retardation effects, one can explain the radial velocities of galactic matter in the M33 galaxy without postulating dark matter. It should be stressed that the current approach does not require that velocities v are high; in fact, the vast majority of galactic bodies (stars, gas) are substantially subluminal—in other words, the ratio of $\frac{v}{c} \ll 1$. Typical velocities in galaxies are 100 km/s, which makes this ratio 0.001 or smaller. However, one should consider the fact that every gravitational system, even if it is made of subluminal bodies, has a retardation distance, beyond which the retardation effect cannot be neglected. Every natural system, such as stars and galaxies and even galactic clusters, exchanges mass with its environment, for example, the sun loses mass through solar wind and galaxies accrete gas from the intergalactic medium. This means that all natural gravitational systems have a finite retardation distance. The question is thus quantitative: how large is the retardation distance? For the M33 galaxy, the velocity curve indicates that the retardation effects cannot be neglected beyond a certain distance, which was calculated to be roughly 14,000 light years; similar analysis for other galaxies of different types has shown similar results. We demonstrate, using a detailed model, that this does not require a high velocity of gas or stars in or out of the galaxy and is perfectly consistent with the current observational knowledge of galactic and extra galactic material content and dynamics

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Slow Wake Recovery and Low Turbulence Behind Wind Farms Parameterized in Mesoscale Simulations

Numerical weather prediction (NWP) and climate models equipped with wind-farm parameterizations (WFPs) can simulate cluster wake effects affecting downstream wind farms in both onshore and offshore environments. This study evaluates wake recovery behind a wind farm represented by the NWP-WFP approach in the Weather Research and Forecasting (WRF) model using either the Fitch et al. (2012) or Ma et al. (2022a, b) WFPs. Results are benchmarked against large-eddy simulations (LES) of an idealized offshore wind farm with aligned and staggered layouts under neutral atmospheric stability. Near-farm wake recovery is underestimated in NWP-WFP simulations due to its representation on a coarse mesoscale grid. This limitation leads to slow wake recovery through two interconnected mechanisms: (i) spatial gradients in the wind velocity field are weaker compared to LES and (ii) turbulence kinetic energy (TKE) remains low not because of excessive dissipation but due to insufficient shear production caused by these weakened gradients. For the scenario considered here, a wind-speed bias develops in the near-farm wake and persists into the far wake. Differences between the NWP-WFP simulations and LES emerge within a short distance downstream of the farm exit, where the mesoscale simulations recover too slowly. This reduced recovery contributes approximately 0.15-0.50 m s-1 to the near-farm wind-speed bias. The bias established in this region is not subsequently compensated for downstream but instead propagates into the far wake, where wind-speed differences of approximately 0.4-0.6 m s-1 remain up to 50 km downstream. Higher-resolution mesoscale simulations partially reduce this bias. Increasing turbine-added TKE or including subgrid wake effects provides additional improvement, but neither fully addresses the underlying cause. The slow wake recovery is not caused by limitations of the WFPs themselves, as it also occurs outside their region of influence, and adding subgrid wake effects does not significantly impact recovery. Rather, the slow wake recovery is a consequence of mesoscale flow representation. This behavior is not limited to regions downstream of the wind farm but is less visible within the farm, where wake recovery occurs simultaneously with turbine-induced momentum extraction. These results highlight the need for improved representations of wake recovery both within and downstream of wind farms. While enhanced subgrid modeling, shear-driven TKE production, and refined WFP formulations may improve intra-farm dynamics, accurately capturing near-farm wake recovery downstream remains challenging, as WFPs do not act in this region.

17 WIND ENERGY↗