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At least 415 records · Page 23

HOD-dependent systematics for luminous red galaxies in the DESI 2024 BAO analysis

In this paper, we present the estimation of systematics related to the halo occupation distribution (HOD) modeling in the baryon acoustic oscillations (BAO) distance measurement of the Dark Energy Spectroscopic Instrument (DESI) 2024 analysis. This paper focuses on the study of HOD systematics for luminous red galaxies (LRG). We consider three different HOD models for LRGs, including the base 5-parameter vanilla model and two extensions to it, that we refer to as baseline and extended models. The baseline model is described by the 5 vanilla HOD parameters, an incompleteness factor and a velocity bias parameter, whereas the extended one also includes a galaxy assembly bias and a satellite profile parameter. We utilize the 25 dark matter simulations available in the AbacusSummit simulation suite at z=0.8 and generate mock catalogs for our different HOD models. To test the impact of the HOD modeling in the position of the BAO peak, we run BAO fits for all these sets of simulations and compare the best-fit BAO-scaling parameters α iso and α AP between every pair of HOD models. Furthermore, we do this for both Fourier and configuration spaces independently, using post-reconstruction measurements. We find a 3.3σ detection of HOD systematic for α AP in configuration space with an amplitude of 0.19%. For the other cases, we did not find a 3σ detection, and we decided to compute a conservative estimation of the systematic using the ensemble of shifts between all pairs of HOD models. By doing this, we quote a systematic with an amplitude of 0.07% in α iso for both Fourier and configuration spaces; and of 0.09% in α AP for Fourier space.

79 ASTRONOMY AND ASTROPHYSICS↗

Common femtoscopic hadron-emission source in pp collisions at the LHC

The femtoscopic study of pairs of identical pions is particularly suited to investigate the effective source function of particle emission, due to the resulting Bose–Einstein correlation signal. In small collision systems at the LHC, pp in particular, the majority of the pions are produced in resonance decays, which significantly affect the profile and size of the source. In this work, we explicitly model this effect in order to extract the primordial source in pp collisions at $\sqrt{s}$ = 13 TeV from charged π–π correlations measured by ALICE. We demonstrate that the assumption of a Gaussian primordial source is compatible with the data and that the effective source, resulting from modifications due to resonances, is approximately exponential, as found in previous measurements at the LHC. The universality of hadron emission in pp collisions is further investigated by applying the same methodology to characterize the primordial source of K–p pairs. The size of the primordial source is evaluated as a function of the transverse mass (m T ) of the pairs, leading to the observation of a common scaling for both π–π and K–p, suggesting a collective effect. Further, the present results are compatible with the m T scaling of the p–p and p–Λ primordial source measured by ALICE in high multiplicity pp collisions, providing additional evidence for the presence of a common emission source for all hadrons in small collision systems at the LHC. This will allow the determination of the source function for any hadron–hadron pairs with high precision, granting access to the properties of the possible final-state interaction among pairs of less abundantly produced hadrons, such as strange or charmed particles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Cosmological analysis of the DESI DR1 Lyα 1D power spectrum

We present the cosmological analysis of the one-dimensional Lyman-α flux power spectrum from the first data release of the Dark Energy Spectroscopic Instrument (DESI). We capture the dependence of the signal on cosmology and intergalactic medium physics using an emulator trained on a cosmological suite of hydrodynamical simulations, and we correct its predictions for the impact of astrophysical contaminants and systematics, many of these not considered in previous analyses. We employ this framework to constrain the amplitude and logarithmic slope of the linear matter power spectrum at k ★ = 0.009 km -1 s and redshift z = 3, obtaining Δ 2 ★ = 0.379 ± 0.032 and n ★ = -2.309 ± 0.019 https://github.com/igmhub/cobaya_lya_p1d. The robustness of these constraints is validated through the analysis of mocks and a large number of alternative data analysis variations, with cosmological parameters kept blinded throughout the validation process. We then combine our results with constraints from DESI BAO and temperature, polarization, and lensing measurements from Planck, ACT, and SPT-3G to set constraints on ΛCDM extensions. While our measurements do not significantly tighten the limits on the sum of neutrino masses from the combination of these probes, they sharpen the constraints on the effective number of relativistic species, N eff = 3.02 ± 0.10, the running of the spectral index, α s = 0.0014 ± 0.0041, and the running of the running, β s = -0.0006 ± 0.0048, by a factor of 1.18, 1.27, and 1.90, respectively. We conclude by outlining the improvements needed to fully reach the level of confidence implied by these uncertainties.

79 ASTRONOMY AND ASTROPHYSICS↗

OzDES reverberation mapping program: Lag recovery reliability for 6-yr C iv analysis

ABSTRACT We present the statistical methods that have been developed to analyse the OzDES reverberation mapping sample. To perform this statistical analysis we have created a suite of customizable simulations that mimic the characteristics of each source in the OzDES sample. These characteristics include: the variability in the photometric and spectroscopic light curves, the measurement uncertainties, and the observational cadence. By simulating the sources in the OzDES sample that contain the C iv emission line, we developed a set of criteria that rank the reliability of a recovered time-lag depending on the agreement between different recovery methods, the magnitude of the uncertainties, and the rate at which false positives were found in the simulations. These criteria were applied to simulated light curves and these results used to estimate the quality of the resulting Radius–Luminosity relation. We grade the results using three quality levels (gold, silver, and bronze). The input slope of the R–L relation was recovered within 1σ for each of the three quality samples, with the gold standard having the lowest dispersion with a recovered a R–L relation slope of 0.454 ± 0.016 with an input slope of 0.47. Future work will apply these methods to the entire OzDES sample of 771 AGN.

79 ASTRONOMY AND ASTROPHYSICS↗

Planting a Lyman alpha forest on ABACUSSUMMIT

The full-shape correlations of the Lyman alpha (Ly$α$) forest contain a wealth of cosmological information through the Alcock Paczynski effect. However, these measurements are challenging to model without robustly testing and verifying the theoretical framework used for analyzing them. Here, we leverage the accuracy and volume of the $N$-body simulation suite ABACUSSUMMIT to generate high-resolution Ly$α$ skewers and quasi-stellar object (QSO) catalogs. One of the main goals of our mocks is to aid in the full-shape Ly$α$ analysis planned by the Dark Energy Spectroscopic Instrument (DESI) team. We provide optical depth skewers for six of the fiducial cosmology base-resolution simulations ($L$ box = 2 $h$ -1 Gpc, $N$ = 6912 3 ) at $z$ = 2.5. We adopt a simple recipe based on the Fluctuating Gunn-Peterson Approximation (FGPA) for constructing these skewers from the matter density in an $N$-body simulation and calibrate it against the 1D and 3D Ly$α$ power spectra extracted from the hydrodynamical simulation IllustrisTNG (TNG; $L$ box = 205 $h$ -1 Mpc, $N$ = 2500 3 ). As an important application, we study the non-linear broadening of the baryon acoustic oscillation (BAO) peak and show the cross-correlation between DESI-like QSOs and our Ly$α$ forest skewers. We find differences on small scales between the Kaiser approximation prediction and our mock measurements of the Ly$α$×QSO cross-correlation, which would be important to account for in upcoming analyses. The ABACUSSUMMIT Ly$α$ forest mocks open up the possibility for improved modelling of cross correlations between Ly$α$ and cosmic microwave background (CMB) lensing and Ly$α$ and QSOs, and for forecasts of the 3-point Ly$α$ correlation function. Furthermore, our catalogues and skewers are publicly available on Globus via the National Energy Research Scientific Computing Center (NERSC) (full link under Data Availability).

79 ASTRONOMY AND ASTROPHYSICS↗

The Roman View of Strong Gravitational Lenses

Galaxy–galaxy strong gravitational lenses can constrain dark matter models and the Lambda cold dark matter cosmological paradigm at subgalactic scales. Currently, there is a dearth of images of these rare systems with high signal-to-noise ratio (SNR) and angular resolution. The Nancy Grace Roman Space Telescope (hereafter Roman), scheduled for launch in late 2026, will play a transformative role in strong-lensing science with its planned wide-field surveys. With its remarkable 0.281 square degree field of view and diffraction-limited angular resolution of ~0$^{''}_.$1, Roman is uniquely suited to characterizing dark matter substructure from a robust population of strong lenses. We present a yield simulation of detectable strong lenses in Roman’s planned High Latitude Wide Area Survey (HLWAS). We simulate a population of galaxy–galaxy strong lenses across cosmic time with cold dark matter subhalo populations, select those detectable in the HLWAS, and generate simulated images accounting for realistic Wide Field Instrument detector effects. For a fiducial case of single 146 s exposures, we predict around 160,000 detectable strong lenses in the HLWAS, of which about 500 will have sufficient SNR to be amenable to detailed substructure characterization. We investigate the effect of variation of the point-spread function across Roman’s field of view on detecting individual subhalos and the suppression of the subhalo mass function at low masses. Our simulation products are available to support strong-lens science with Roman, such as training neural networks and validating dark matter substructure analysis pipelines.

79 ASTRONOMY AND ASTROPHYSICS↗

Building an EPA Class VI Permit Application

Summary To accelerate the commercialization of carbon capture and storage (CCS), the US Department of Energy (US DOE) is building on decades of characterization efforts and pilot-scale projects through their CarbonSAFE program. Administered through their National Energy Technology Laboratory, this program seeks to bring fully integrated projects to the sector that can store more than 50 million tonnes of CO2 over a 30-year period. The program, which was enacted before the enhancement of Internal Revenue Code Section 45Q, is in the capture assessment, characterization, and permitting phase. The objectives of this paper are to discuss (a) the injection permitting requirements of the CarbonSAFE projects; (b) information gathering in support of the permit; (c) the timelines of field development and permit-related activities; (d) the major technical components of the field development plan; and (e) early feedback from the regulators toward acceptance of the permit. In Mississippi, more than 30,000 acres have been characterized by six deep characterization wells, a deep groundwater well, and 92 line miles of 2D seismic as part of the CarbonSAFE Project ECO2S. During the acquisition of seismic data, all receiver lines were live, which resulted in the generation of a pseudo-3D seismic design. The incorporation of a 3D seismic survey was not included as part of this project due to logistical difficulties presented by the undulating, wooded surface terrain. A suite of openhole geophysical logs was taken from each well, allowing for a detailed interpretation of prospective storage reservoirs and confining intervals to complement the analysis carried out on the 290 ft of a whole core that was cut through the prospective confining zone and storage reservoir. The detailed geologic and reservoir data were assembled and entered into a 3D model to assess the injection capacity and the area of review (AoR). This information fed into the detailed corrective action, monitoring, testing, and postinjection site care (PISC) modeling. The results have been exceptional. The geologic assessment has revealed three primary storage targets, ranging in depth from 3,500 ft to 6,000 ft. These storage reservoirs net 1,300 ft of sandstone, with mean porosity and permeability of 29% and 3.6 darcies, respectively. Together, these reservoirs have storage capacities that may exceed 20 million tonnes per square mile, making this a gigatonne prospect. Forward modeling of the project resulted in an AoR of 16 sq miles, injecting about 8000 t/d, for 30 years, via two deep injection wells. The excellent confining characteristics of the caprock, relatively simple geologic structure, and lack of historical well drilling activity in this area provide excellent containment of the injected CO2. Based on this work, the project has proposed 20 years of PISC. To date, only two US CO2 injection permits have been granted. These projects relied on a singular capture point feeding a singular sequestration point (source to sink), and considerations have not been made to garner CO2 emissions from other industrial sources. The Kemper County Storage Complex is a first-of-its-kind storage hub concept that looks to develop an area capable of storing significant quantities of CO2 from the region. Also, this work will show how characterization efforts, geological and numerical modeling efforts, and plan development were constructed in support of permit and incentives acceptance.

Energy & Fuels↗

The scientific case for concurrent neutron and X-ray scattering and spectroscopy

The interrogation of materials with X-rays or neutrons to determine structure, energetics, and dynamics is fundamental to advancing physical and chemical materials science and enabling innovative material technologies. A persistent challenge in materials development is that progress depends on understanding structure and dynamics across multiple length and time scales in increasingly complex, multicomponent systems featuring interfaces, heterogeneity, and hierarchical organization. Despite rapidly growing demands on materials characterization, current experimental approaches are almost exclusively based on isolated X-ray or neutron scattering and spectroscopy, reflecting a paradigm largely unchanged for decades. To assess the scientific need for a new experimental paradigm, a 3-day workshop sponsored by the U.S. National Science Foundation (NSF) was held at the SpringHill Suites, San Jose, California, from June 2 to 4, 2022. The workshop brought together 70 national and international experts who critically evaluated opportunities enabled by concurrent neutron and X-ray (NeX) scattering, spectroscopy, and imaging experiments. The participants reached a clear consensus that establishing NeX capabilities is crucial for advancing the science of complex materials in the United States. This report illustrates the scientific drivers for NeX experiments through representative examples spanning biomaterials, energy materials, soft matter, nanomaterials, quantum materials, geoscience, and applied materials research. The complementarity of neutrons and X-rays is essential for robust model development and refinement, particularly in multiphase and multicomponent systems. While joint refinement of data from separate experiments is valuable, concurrent measurements uniquely eliminate uncertainties arising from sample evolution, environmental drift, and irreproducibility associated with experiments performed at different locations and times. Realizing NeX capabilities will require the development of new instrumentation, data analysis frameworks, and robust sample environments compatible with both neutron and X-ray probes. Addressing these challenges will enable unambiguous interpretation of complex materials behavior and open new frontiers in materials research.

X-ray↗

Enhancing the Infrared Emission from Silver Chalcogenide Quantum Dots Through Microcavity Coupling

Nanocrystals (NCs) appear as a promising platform for cost effective infrared optoelectronics, while offering a simplified coupling to the CMOS platform. However, this perspective is slowed down by toxicity concerns, the most effective materials being based on Pb and Hg. There is currently a large effort to bring forth new platforms that are active in the infrared with a reduced heavy metal content. Here, in this study, the focus is on silver chalcogenides, which, thanks to a combination of inter‐ and intraband transitions, is suited to cover both short and mid wave infrared ranges. However, this material being less mature, the achieved photoluminescence (PL) appears quite broad, which is problematic for device integration. Here, it is demonstrated that a strong control over the PL spectrum can be obtained through integration into a dielectric cavity that magnifies the electric field by a factor 20 and narrows the PL full width at half maximum down to 15 nm for an emission at telecom wavelength. The PL is also highly directional to avoid most waveguiding effects which is of utmost interest for enhancing the efficiency of NC‐based light emitting diodes.

infrared luminescence↗

Multimessenger Gamma-Ray and Neutrino Coincidence Alerts Using HAWC and IceCube Subthreshold Data

The High Altitude Water Cerenkov (HAWC) and IceCube observatories, through the Astrophysical Multimessenger Observatory Network (AMON) framework, have developed a multimessenger joint search for extragalactic astrophysical sources. This analysis looks for sources that emit both cosmic neutrinos and gamma rays that are produced in photohadronic or hadronic interactions. The AMON system is running continuously, receiving subthreshold data (i.e., data that are not suited on their own to do astrophysical searches) from HAWC and IceCube, and combining them in real time. Here we present the analysis algorithm, as well as results from archival data collected between 2015 June and 2018 August, with a total live time of 3.0 yr. During this period we found two coincident events that have a false-alarm rate (FAR) of <1 coincidence yr -1 , consistent with the background expectations. The real-time implementation of the analysis in the AMON system began on 2019 November 20 and issues alerts to the community through the Gamma-ray Coordinates Network with an FAR threshold of <4 coincidences yr -1 .

79 ASTRONOMY AND ASTROPHYSICS↗

The GFDL‐CM4X Climate Model Hierarchy, Part II: Case Studies

This paper is Part II of a two‐part paper that documents the Climate Model version 4X (CM4X) hierarchy of coupled climate models developed at the Geophysical Fluid Dynamics Laboratory. Part I of this paper is presented in Griffies et al. (2025a, https://doi.org/10.1029/2024MS004861 ). Here we present a suite of case studies that examine ocean and sea ice features that are targeted for further research, which include sea level, eastern boundary upwelling, Arctic and Southern Ocean sea ice, Southern Ocean circulation, and North Atlantic circulation. The case studies are based on experiments that follow the protocol of version 6 from the Coupled Model Intercomparison Project. The analysis reveals a systematic improvement in the simulation fidelity of CM4X relative to its CM4.0 predecessor, as well as an improvement when refining the ocean/sea ice horizontal grid spacing from the 0.25° of CM4X‐p25 to the 0.125° of CM4X‐p125. Even so, there remain many outstanding biases, thus pointing to the need for further grid refinements, enhancements to numerical methods, and/or advances in parameterizations, each of which target long‐standing model biases and limitations.

54 ENVIRONMENTAL SCIENCES↗

Emulating galaxy and peculiar velocity clustering on non-linear scales

We explore the potential of cross-correlating galaxies and peculiar velocities on non-linear scales to enhance cosmological constraints. Leveraging the ABACUSSUMMIT simulation suite and the halo occupation distribution (HOD) formalism, we trained emulator models to describe the non-linear clustering of galaxies and velocities in redshift space. Our analysis demonstrates that combining galaxy and peculiar velocity clustering provides tighter constraints on both HOD and cosmological parameters, particularly on σ8 and w0. We further applied our models to realistic mock catalogues, reproducing the expected density and peculiar velocity errors of type-Ia supernovae, Tully-Fisher and fundamental plane measurements for the combined ZTF and DESI measurements. While systematic biases arise in the HOD parameters, the cosmological constraints remain unbiased, yielding a 3.8% precision measurement on fσ 8 compared to 4.7% when using galaxy clustering alone. We demonstrate that while combining tracers with realistic velocity measurements still yields an improvement, the gains are diminished, highlighting the need for further efforts to reduce velocity measurement uncertainties and correct observational systematics on small scales.

79 ASTRONOMY AND ASTROPHYSICS↗

Validation of the DESI DR2 Ly$α$ forest full-shape analysis

We present the validation of the Dark Energy Spectroscopic Instrument (DESI) Data Release 2 (DR2) Lyman-$α$ (Ly$α$) forest full-shape analysis. This analysis combines three-dimensional Ly$α$ forest auto-correlations and cross-correlations with quasars to extract information from both the baryon acoustic oscillation (BAO) feature and the broadband clustering signal, with primary emphasis on the Alcock-Paczynski (AP) measurement. Compared to the DESI DR1 analysis, the DR2 validation uses substantially larger and more realistic mock datasets, including CoLoRe 2LPT and AbacusSummit Ly$α$ forest simulations. The modeling framework is also improved through analytic marginalization over small scales ($<10$$h^{-1}$Mpc) and the impact of ultraviolet background fluctuations. The validation program was completed prior to unblinding and defines quantitative requirements for the cosmological parameters of interest, which are evaluated using hundreds of mock realizations. We further test the analysis through independent fits to the auto- and cross-correlations, multiple catalog splits, and a broad suite of analysis and modeling variations applied to both mocks and blinded observational data. We find that the BAO and AP parameters satisfy all validation requirements and remain stable across all tests. In contrast, mock studies reveal a significant bias in the inferred growth-rate parameter $fσ_8$, leading us to exclude this measurement from the final analysis. The consistency across mocks, data splits, and robustness tests demonstrates that the DR2 Ly$α$ full-shape analysis provides a reliable and substantially improved broadband AP measurement over previous Ly$α$ forest studies.

Herbold, M. [Chicago U., KICP; Ohio State U.] (ORC↗

Dark Energy Survey Year 6 results: cell-based coadds and METADETECTION weak lensing shape catalogue

We present the metadetection weak lensing galaxy shape catalogue from the 6-yr Dark Energy Survey (DES Y6) imaging data. This data set is the final release from DES, spanning 4422 deg 2 of the southern sky. We describe how the catalogue was constructed, including the two new major processing steps, cell-based image coaddition, and shear measurements with metadetection. The DES Y6 M etadetection weak lensing shape catalogue consists of 151 922 791 galaxies detected over riz bands, with an effective number density of n eff = 8.22 galaxies per arcmin 2 and shape noise of σ e = 0.29. We carry out a suite of validation tests on the catalogue, including testing for point spread function (PSF) leakage, testing for the impact of PSF modelling errors, and testing the correlation of the shear measurements with galaxy, PSF, and survey properties. In addition to demonstrating that our catalogue is robust for weak lensing science, we use the DES Y6 image simulation suite to estimate the overall multiplicative shear bias of our shear measurement pipeline. We find no detectable multiplicative bias at the roughly half-per cent level, with m = (3.4 ± 6.1) x 10 –3 , at 3σ uncertainty. This is the first time both cell-based coaddition and Metadetection algorithms are applied to observational data, paving the way to the Stage-IV weak lensing surveys.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Final Technical Report - Center for Simulation of Fusion Relevant RF Actuators

We have developed a suite of 3D electromagnetic field solvers, both FEM and FDTD based, that account for the RF antenna and vacuum vessel geometries with unprecedented accuracy. Workflows were developed that make it possible to translate CAD models for the antenna and vacuum vessel to physics meshes for RF wave simulation. Nonlinear RF sheath formation has been incorporated self-consistently as a boundary condition in these solvers. We have also carried out extensive studies of the impact of RF sheaths on the ion energy angle distribution at plasma-material interfaces, using high fidelity particle-in-cell codes. Comprehensive simulation models were developed to assess the impact of blob-like edge turbulence on RF wave propagation and the impact of the RF ponderomotive force on the plasma scrape-off layer (SOL). A fluid transport solver for the far-SOL was also developed which accounts for the high parallel to perpendicular heat anisotropy on an unstructured mesh, thus making it possible to precisely represent an antenna structure in the presence of edge transport. Finally we have developed a hierarchy of core wave propagation and absorption models that self-consistently combine continuum Fokker Planck and Monte Carlo treatments of fast ion evolution with ICRF full-wave field solvers and continuum Fokker Planck treatments of fast electron evolution with both full-wave and ray tracing models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Lyman-$α$ forest holography: 3D predictions from 1D measurements

Cosmological analyses of Lyman-$α$ forest clustering rely on either one-dimensional correlations along individual sightlines or three-dimensional correlations between different sightlines. Because these observables probe the matter distribution on very different scales, they have traditionally been analyzed independently. In this work, we bridge this gap using ForestFlow, an emulator trained on a suite of cosmological hydrodynamical simulations that provides a unified description of Lyman-$α$ forest clustering from linear to nonlinear scales. This framework enables us to determine the range of three-dimensional clustering models compatible with the DESI one-dimensional flux power spectrum ($P_{\rm 1D}$). The resulting predictions successfully reproduce the large-scale clustering measured by the DESI BAO analysis and provide physically motivated priors on nonlinear clustering that are used in a companion paper presenting the full-shape analysis of the DESI DR2 Lyman-$α$ forest. We validate our methodology using the large-volume, high-resolution hydrodynamical simulation ACCEL-2, demonstrating excellent agreement across the full range of scales considered. Finally, we combine constraints from the $P_{\rm 1D}$ and BAO analyses on the parameter combinations $b_δσ_8$ and $b_ηf σ_8$, finding that the two probes provide comparable constraining power while exhibiting complementary parameter degeneracies. Our results establish a direct connection between one- and three-dimensional Lyman-$α$ forest measurements through ForestFlow, an approach we term Lyman-$α$ holography by analogy with the reconstruction of higher-dimensional structure from lower-dimensional information.

Chaves-Montero, J. [Barcelona, IFAE] (ORCID:000000↗

PETSc/TAO Users Manual (Rev. 3.19)

This manual describes the use of the Portable, Extensible Toolkit for Scientific Computation (PETSc) and the Toolkit for Advanced Optimization (TAO) for the numerical solution of partial differential equations and related problems on high-performance computers. PETSc/TAO is a suite of data structures and routines that provide the building blocks for the implementation of large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all distributed memory communication. PETSc/TAO includes a large suite of parallel linear solvers, nonlinear solvers, time integrators, and opti mization that may be used in application codes written in Fortran, C, C++, and Python (via petsc4py; see Getting Started). PETSc provides many of the mechanisms needed within parallel application codes, such as parallel matrix and vector assembly routines. The library is organized hierarchically, enabling users to employ the level of abstraction that is most appropriate for a particular problem. By using techniques of object-oriented programming, PETSc provides enormous flexibility for users. PETSc is a sophisticated set of software tools; as such, for some users it initially has a much steeper learning curve than packages such as MATLAB or a simple subroutine library. In particular, for individuals without some computer science background, experience programming in C, C++, python, or Fortran and experience using a debugger such as gdb or lldb, it may require a significant amount of time to take full advantage of the features that enable efficient software use. However, the power of the PETSc design and the algorithms it incorporates may make the efficient implementation of many application codes simpler than “rolling them” yourself. For many tasks a package such as MATLAB is often the best tool; PETSc is not intended for the classes of problems for which effective MATLAB code can be written. There are several packages, built on PETSc, that may satisfy your needs without requiring directly using PETSc. We recommend reviewing these packages functionality before starting to code directly with PETSc. PETSc can be used to provide a “MPI parallel linear solver” in an otherwise sequential, or OpenMP parallel code. This approach cannot provide extremely large improvements in the application time by utilizing large numbers of MPI processes but can still improve the performance. Certainly all parts of a previously sequential code need not be parallelized but the matrix generation portion must be parallelized to expect true scalability to large numbers of MPI processes. See PCMPI for details on how to utilize the PETSc MPI linear solver server. Since PETSc is under continued development, small changes in usage and calling sequences of routines will occur. PETSc has been supported for twenty-five years; see mailing list information on our website for information on contacting support.

97 MATHEMATICS AND COMPUTING↗

Groundwater flowpath characteristics drive variability in per- and polyfluoroalkyl substances (PFAS) loading across a stream-wetland system

Groundwater dependent ecosystems in areas with industrial and military land use are at risk of direct exposure to a wide range of contaminants, including PFAS chemicals. Glaciated terrain often has mixed high and low permeability sediments coupled with groundwater flow-through lake features. These hydrogeologic attributes create highly complex ‘source to seep’ dynamics that make spatiotemporal contaminant transport patterns difficult to predict. We investigated one such system in detail using a suite of heat-tracing and chemical methods. Numerous (n=57) preferential groundwater discharge zones (vertical flux rates ranging 0.2 to 3.2 m/d) were identified across the upper Quashnet River stream-wetland system in Mashpee, MA, USA, adjacent to an Air Force Base with several known PFAS source areas. Surface-water and groundwater samples were collected and analyzed (n=145) for precursors and terminal PFAS compounds between March and September 2022. Samples were collected at identified seeps along the Quashnet River (n=59), from wells upgradient from the stream-wetland system (n= 44), from contributing flow-through kettle lakes (n=8), and at multiple locations along the Quashnet River (n=34). Samples from seeps and wells had measured PFAS concentrations ranging from non-detect to approximate 3,500 ng/L (mean= 1,650 ng/L), and a range of deuterium excess values (3.2 to 15.9 per mil) indicative of varying degrees of groundwater-lake interaction prior to emergence at the discharge zones. Groundwater-lake interaction along flowpaths that sourced the sampled seeps was farther supported by significant correlations (p < 0.01) between deuterium excess and %PFAS precursors, and between %PFAS precursors and multiple terminal PFAS compounds (e.g., PFPeS, PFBS, PFHxS). However, some sampled seeps contributing groundwater to the stream-wetland system had much higher total PFAS concentrations (>1000 ng/L) than the upgradient kettle lakes, despite showing lake (evaporative) isotopic signatures, indicating the potential for groundwater flowpath convergence at wetland discharge zones and the influence of lakebed PFAS precursor reactions. PFAS compounds and water isotopic composition at sampled multilevel groundwater wells, rivers, lakes, and seeps suggest that a complex mixture of source groundwater and flowpath characteristics are responsible for diverse observed PFAS mixtures at preferential discharge zones across the stream-wetland system. Further, total PFAS loading patterns to the Quashnet River via groundwater discharge remained remarkably similar from winter to summer to fall conditions, despite a regional dry period in late summer 2022 with the upper river channel completely drying. This work addresses gaps in the existing PFAS literature by demonstrating the importance of subsurface fate and transport on PFAS compound concentrations in controlling contaminant mass loading in preferential groundwater discharge zones and presents a transferrable field toolkit for efficient characterization of spatially preferential PFAS transport dynamics.

Contaminant transport↗