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DOE OSTI2024

A Quantum Mechanical MP2 Study of the Electronic Effect of Nonplanarity on the Carbon Pyramidalization of Fullerene C 60

Among C 60 ’s diverse functionalities, its potential application in CO 2 sequestration has gained increasing interest. However, the processes involved are sensitive to the molecule’s electronic structure, aspects of which remain debated and require greater precision. To address this, we performed structural optimization of fullerene C 60 using the QM MP2/6–31G* method. The nonplanarity of the optimized icosahedron is characterized by two types of dihedral angles: 138° and 143°. The 120 dihedrals of 138° occur between two hexagons intersecting at C–C bonds of 1.42 Å, while the 60 dihedrals of 143° are observed between hexagons and pentagons at C–C bonds of 1.47 Å. NBO analysis reveals less pyramidal sp 1.78 hybridization for carbons at the 1.42 Å bonds and more pyramidal sp 2.13 hybridization for the 1.47 Å bonds. Electrostatic potential charges range from -0.04 a.u. to 0.04 a.u. on the carbon atoms. Second-order perturbation analysis indicates that delocalization interactions in the C–C bonds of 1.42 Å (143.70 kcal/mol) and 1.47 Å (34.98 kcal/mol) are 22% and 38% higher, respectively, than those in benzene. MP2/Def2SVP calculations yield a correlation energy of 13.49 kcal/mol per electron for C 60 , slightly higher than the 11.68 kcal/mol for benzene. However, the results from HOMO-LUMO calculations should be interpreted with caution. This study may assist in the rational design of fullerene C 60 derivatives for CO 2 reduction systems.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Effects of Different Closure Choices in Core-collapse Supernova Simulations

The two-moment method is widely used to approximate the full neutrino transport equation in core-collapse supernova (CCSN) simulations, and different closures lead to subtle differences in the simulation results. In this paper, we compare the effects of closure choices on various physical quantities in 1D and 2D time-dependent CCSN simulations with our multigroup radiation hydrodynamics code FORNAX. We find that choices of the third-order closure relations influence the time-dependent simulations only slightly. Choices of the second-order closure relation have larger consequences than choices of the third-order closure, but these are still small compared to the remaining variations due to ambiguities in some physical inputs such as the nuclear equation of state. We also find that deviations in Eddington factors are not monotonically related to deviations in physical quantities, which means that simply comparing the Eddington factors does not inform one concerning which closure is better.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Strong Coupling of Hydrodynamics and Reactions in Nuclear Statistical Equilibrium for Modeling Convection in Massive Stars

We build on the simplified spectral deferred corrections (SDC) coupling of hydrodynamics and reactions to handle the case of nuclear statistical equilibrium (NSE) and electron/positron captures/decays in the cores of massive stars. Our approach blends a traditional reaction network on the grid with a tabulated NSE state from a very large, ${\mathcal O }(100)$ nuclei network. We demonstrate how to achieve second-order accuracy in the simplified-SDC framework when coupling NSE to hydrodynamics, with the ability to evolve the star on the hydrodynamics time step. We discuss the application of this method to convection in massive stars leading up to core collapse. We also show how to initialize the initial convective state from a 1D model in a self-consistent fashion. All of these developments are done in the publicly available Castro simulation code and the entire simulation methodology is fully GPU-accelerated.

Explosive nucleosynthesis↗

DOE OSTI2025

An Agnostic Approach to Building Empirical Type Ia Supernova Light Curves: Evidence for Intrinsic Chromatic Flux Variation Using Nearby Supernova Factory Data

We present a new empirical Type Ia supernova (SN Ia) model with three chromatic flux variation templates: one phase dependent and two phase independent. No underlying dust extinction model or patterns of intrinsic variability are assumed. Implemented with Stan and trained using spectrally binned Nearby Supernova Factory spectrophotometry, we examine this model's 2D, phase-independent flux variation space using two motivated basis representations. In both, the first phase-independent template captures variation that appears dust-like, while the second captures a combination of effectively intrinsic variability and second-order dust-like effects. We find that ≈13% of the modeled phase-independent flux variance is not dust-like. Previous empirical SN Ia models either assume an effective dust extinction recipe in their architecture, or only allow for a single mode of phase-independent variation. The presented results demonstrate such an approach may be insufficient, because it could "leak" noticeable intrinsic variation into phase-independent templates.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Evolution of Magnetohydrodynamic Turbulence in the Expanding Solar Wind: Residual Energy and Intermittency

We conduct 3D magnetohydrodynamic simulations of decaying turbulence in the context of the solar wind. To account for the spherical expansion of the solar wind, we implement the expanding box model. The initial turbulence comprises uncorrelated counterpropagating Alfvén waves and exhibits an isotropic power spectrum. Our findings reveal the consistent generation of negative residual energy whenever nonlinear interactions are present, independent of the normalized cross helicity σc and compressibility. The spherical expansion facilitates this process. The resulting residual energy is primarily distributed in the perpendicular direction, with S 2 (b) − S 2 (u) ∝ l ⊥ or equivalently –E r ∝ k$^{–2}_{⟂}$. Here S 2 (b) and S 2 (u) are second-order structure functions of magnetic field and velocity respectively. In most runs, S 2 (b) develops a scaling relation S 2 (b) ∝ $l$$^{1/2}_{⊥}$ (E b ∝ k$^{–3/2}_{⟂}$). In contrast, S 2 (u) is consistently shallower than S 2 (b), which aligns with in situ observations of the solar wind. We observe that the higher-order statistics of the turbulence, which act as a proxy for intermittency, depend on the initial σc and are strongly affected by the expansion effect. Generally, the intermittency is more pronounced when the expansion effect is present. Finally, we find that in our simulations, although the negative residual energy and intermittency grow simultaneously as the turbulence evolves, the causal relation between them seems to be weak, possibly because they are generated on different scales.

Interplanetary turbulence↗

DOE OSTI2025

One Galaxy Sample to Rule Them All: Halo Occupation Distribution Modeling of DES Year 3 Source Galaxies

Abstract For the joint analysis of second-order weak-lensing and galaxy clustering statistics, so-called 3 × 2 analyses, the selection and characterization of optimal galaxy samples is a major area of research. One promising choice is to use the same galaxy sample as lenses and sources, which reduces the systematics parameter space that describes the uncertainties related to galaxy samples. Such a “lens-equal-source” analysis significantly improves the self-calibration of photo- z systematics, leading to improved cosmological constraints. With the aim of enabling a lens-equal-source analysis on small scales, we investigate the halo–galaxy connection of DES Year 3 source galaxies. We develop a technique to construct mock source galaxy populations by matching COSMOS/UltraVISTA photometry to U niverse M achine galaxies. These mocks predict a source halo occupation distribution (HOD) that exhibits significant redshift evolution, nontrivial central incompleteness, and galaxy assembly bias. We produce multiple realizations of mock source galaxies drawn from the U niverse M achine posterior, with added uncertainties in the measured Dark Energy Survey photometry and galaxy shapes. We fit a modified HOD formalism to these realizations to produce priors on the galaxy–halo connection for cosmological analyses. We additionally train an emulator that predicts this HOD to ∼2% accuracy from redshift z = 0.1−1.3 that models the dependence of this HOD on (1) observational uncertainties in galaxy size and photometry and (2) uncertainties in the U niverse M achine predictions.

Salcedo, Andrés N. (ORCID:000000031420527X)↗

DOE OSTI2025

How Do Uncertainties in Galaxy Formation Physics Impact Field-level Galaxy Bias?

Our ability to extract cosmological information from galaxy surveys is limited by uncertainties in the galaxy–dark matter halo relationship for a given galaxy population, which are governed by the intricacies of galaxy formation. To quantify these uncertainties, we examine quenched and star-forming galaxies using two distinct approaches to modeling galaxy formation: U$\scriptsize{NIVERSE}$M$\scriptsize{ACHINE}$, an empirical semianalytic model, and the I$\scriptsize{llustris}$TNG hydrodynamical simulation. We apply a second-order hybrid N-body perturbative bias expansion to each galaxy sample, enabling direct comparison of modeling approaches and revealing how uncertainties in the galaxy–halo connection affect bias parameters and non-Poisson noise across number densities and redshifts. Notably, we find that quenched and star-forming galaxies occupy distinct parts of the bias parameter space, and that the scatter induced from these different galaxy formation models is small when conditioned on similar selections of galaxies. We also detect the signature of assembly bias in our samples; this leads to small but significant deviations from analytic bias predictions, while assembly bias-removed samples match these predictions well. This work indicates that galaxy samples from a spectrum of reasonable, physically motivated models for galaxy formation give a relatively small range of field-level galaxy bias parameters. We estimate a set of priors from these models that should be useful in extracting cosmological constraints from luminous red galaxy– and emission line galaxy–like samples. Looking forward, careful estimates of the range of impacts of galaxy formation, for a given sample and cosmological analysis, will be an essential ingredient for extracting the most precise cosmological information from current and future large galaxy surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Emissions minimization on road networks via Generic Second Order Models

In this paper we consider the problem of estimating emissions due to vehicular traffic on complex networks, and minimizing their effect by regulating traffic at junctions. For the traffic evolution, we consider a Generic Second Order Model, which encompasses the majority of two-equations (i.e., second-order) models available in the literature, and extend it to road networks with merge and diverge junctions. The dynamics on the whole network is determined by selecting a solution to the Riemann Problems at junctions, i.e., the Cauchy problems with constant initial data on each incident road. The latter are solved by assuming the maximization of the flow and assigning a traffic distribution coefficient for outgoing roads of diverges, and a priority rule for incoming roads of merges. A general emission model is considered and its parameters are tuned to the $ {\mathrm{NO_{x}}} $ emission rate. The minimization of emissions is then formulated in terms of the traffic distribution and priority parameters, taking into account travel times. A comparison is provided between roundabouts with optimized parameters and traffic lights, which correspond to time-varying traffic priorities. Our approach can be adapted to manage traffic in complex networks in order to reduce emissions while keeping travel time at acceptable levels.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2024

Atmospheric H 2 observations from the NOAA Cooperative Global Air Sampling Network

Abstract. The NOAA Global Monitoring Laboratory (GML) measures atmospheric hydrogen (H2) in grab samples collected weekly as flask pairs at over 50 sites in the Cooperative Global Air Sampling Network. Measurements representative of background air sampling show higher H2 in recent years at all latitudes. The marine boundary layer (MBL) global mean H2 was 552.8 ppb in 2021, 20.2 ± 0.2 ppb higher compared to 2010. A 10 ppb or more increase over the 2010–2021 average annual cycle was detected in 2016 for MBL zonal means in the tropics and in the Southern Hemisphere. Carbon monoxide measurements in the same-air samples suggest large biomass burning events in different regions likely contributed to the observed interannual variability at different latitudes. The NOAA H2 measurements from 2009 to 2021 are now based on the World Meteorological Organization Global Atmospheric Watch (WMO GAW) H2 mole fraction calibration scale, developed and maintained by the Max Planck Institute for Biogeochemistry (MPI-BGC), Jena, Germany. GML maintains eight H2 primary calibration standards to propagate the WMO scale. These are gravimetric hydrogen-in-air mixtures in electropolished stainless steel cylinders (Essex Industries, St. Louis, MO), which are stable for H2. These mixtures were calibrated at the MPI-BGC, the WMO Central Calibration Laboratory (CCL) for H2, in late 2020 and span the range 250–700 ppb. We have used the CCL assignments to propagate the WMO H2 calibration scale to NOAA air measurements performed using gas chromatography and helium pulse discharge detector instruments since 2009. To propagate the scale, NOAA uses a hierarchy of secondary and tertiary standards, which consist of high-pressure whole-air mixtures in aluminum cylinders, calibrated against the primary and secondary standards, respectively. Hydrogen at the parts per billion level has a tendency to increase in aluminum cylinders over time. We fit the calibration histories of these standards with zero-, first-, or second-order polynomial functions of time and use the time-dependent mole fraction assignments on the WMO scale to reprocess all tank air and flask air H2 measurement records. The robustness of the scale propagation over multiple years is evaluated with the regular analysis of target air cylinders and with long-term same-air measurement comparison efforts with WMO GAW partner laboratories. Long-term calibrated, globally distributed, and freely accessible measurements of H2 and other gases and isotopes continue to be essential to track and interpret regional and global changes in the atmosphere composition. The adoption of the WMO H2 calibration scale and subsequent reprocessing of NOAA atmospheric data constitute a significant improvement in the NOAA H2 measurement records.

Pétron, Gabrielle↗

DOE OSTI2025

A novel transformation of the ice sheet Stokes equations and some of its properties and applications

We introduce a novel transformation of the Stokes equations into a form closely resembling the shallow Blatter–Pattyn equations. The two forms differ by only a few additional terms, while their variational formulations differ only by a single term in each horizontal direction. Specifically, the variational formulation of the Blatter–Pattyn model drops the vertical velocity in the second invariant of the strain rate tensor. Here we make use of the new transformation in two ways. First, we consider incorporating the transformed equations into a code that can be very easily converted from a Stokes to a Blatter–Pattyn model, and vice versa, by switching these terms on or off. This may be generalized so that the Stokes model is switched on adaptively only where the Blatter–Pattyn model loses accuracy. Second, the key role played by the vertical velocity in the Blatter–Pattyn approximation motivates new approximations. Two examples are presented. These require a mesh that enables the discrete continuity equation to be invertible for the vertical velocity in terms of the horizontal velocity components. Examples of such meshes, such as the first-order P1–E0 mesh and the second-order P2–E1 mesh, are given in both 2D and 3D. However, the transformed Stokes model has the same type of gravity forcing as the Blatter–Pattyn model, determined by the ice surface slope, thereby forgoing some of the mesh generality of the traditional formulation of the Stokes model.

58 GEOSCIENCES↗

DOE OSTI2025

JVP Flash Attention (jvp_flash_attention) v0.0.4

A Flash Attention Triton kernel with support for second-order derivatives, such as Jacobian-Vector Products (JVPs) and Hessian-Vector Products (HVPs).

Morehead, Alex [Lawrence Berkeley National Laborat↗

DOE OSTI2024

Validation of Local Structural Loads Computed by OpenFAST Against Measurements From the Focal Experimental Campaign: Preprint

This work presents the validation of the local structural load modeling capability in OpenFAST for floating substructures based on data from the FOCAL experimental campaign. Previously, OpenFAST could only represent the floating substructure as a rigid body, and though this approach can model the global response of the floater in most cases, it is not able to capture the structural loads within its individual members. Consideration of local substructure loads is important for some floating designs, as the pursuit of cost reduction often results in lighter and more flexible structures. To address this limitation, the HydroDyn (hydrodynamics) and SubDyn (substructure dynamics) modules of OpenFAST have been recently extended to account for the flexibility of floating substructures. To validate this new capability, we compare the results obtained by OpenFAST with data measured during the FOCAL experimental campaign, which analyzed a 1:70 scale performance-matched model of the IEA 15-MW reference turbine atop a modified University of Maine VolturnUS-S semisubmersible in a wave basin under the action of both wind and waves. For the purposes of the present work, the most important feature of the experiment is the presence of load cells at the root of each pontoon, and our objective is to assess how well those loads are reproduced by OpenFAST. To model the distributed hydrodynamic and hydrostatic loads along the floating substructure, we adopt a strip-theory approach based on the Morison equation, and we discuss the impact of different hydrodynamic modeling options (wave stretching, MacCamy-Fuchs correction, and second-order wave kinematics) on both motions and loads. For simplicity, we focus on wave-only conditions, both regular and irregular. The results demonstrate good overall agreement for the loads at the root of the pontoons for the waves analyzed in this work, especially given the assumptions and simplifications inherent to a simple strip-theory model.

floating offshore wind turbine↗

DOE OSTI2024

Challenges in Training PINNs: A Loss Landscape Perspective

This paper explores challenges in training Physics Informed Neural Networks (PINNs), emphasizing the role of the loss landscape in the training process. We examine difficulties in minimizing the PINN loss function, particularly due to ill conditioning caused by differential operators in the residual term. We compare gradient-based optimizers Adam, L-BFGS, and their combination Adam+L-FGS, showing the superiority of Adam+L-BFGS, and introduce a novel secondorder optimizer, NysNewton-CG (NNCG), which significantly improves PINN performance. Theoretically, our work elucidates the connection between ill-conditioned differential operators and ill-conditioning in the PINN loss and shows the benefits of combining first- and second-order optimization methods. Our work presents valuable insights and more powerful optimization strategies for training PINNs, which could improve the utility of PINNs for solving difficult partial differential equations.

Rathore, Pratik↗

DOE OSTI2024

Resolution requirements for high-speed droplet impact along a rigid wall

The mechanical and thermal loads that are produced on high-speed projectiles from a droplet are key in the projectile development.To accurately predict the pressure produced along the wall surface during impact, it is important to correctly model the air/water interface of the droplet. Novel modeling approaches such as the Phase-Field enable control of the (numerical) interface thickness. However, the interplay between the grid resolution (including potential adaptive mesh refinement) and the interface thickness is unclear. In this work, the resolution requirements for numerical simulations of a two-dimensional cylindrical water droplet impacting a rigid wall at Mach four are computationally investigated. Numerical simulations are performed using a second-order accurate scheme with adaptive mesh refinement and a Phase-Field interface model. The choice of numerical interface thickness and resolution parameters affects the maximum pressure and location of the maximum pressure along the wall. The overall maximum pressure does not converge even at high resolutions. The number of levels and thickness (number of cells across the interface) play a role in obtaining a well behaved solution.

Burrell, E.↗

DOE OSTI2025

Time correlations from steady-state expectation values

Recovering properties of correlation functions is typically challenging. On one hand, experimentally, it requires measurements with a temporal resolution finer than the system's dynamics. On the other hand, analytical or numerical analysis requires solving the system evolution. Here, we use recent results of quantum metrology with continuous measurements to derive general lower bounds on the relaxation and second-order correlation times that are both easy to calculate and measure. These bounds are based solely on steady-state expectation values and their derivatives with respect to a control parameter, and can be readily extended to the autocorrelation of arbitrary observables. We validate our method on two examples of critical quantum systems: a critical driven-dissipative resonator, where the bound matches analytical results for the dynamics, and the infinite-range Ising model, where only the steady state is solvable and thus the bound provides information beyond the reach of existing analytical approaches. Our results can be applied to experimentally characterize ultrafast systems, and to theoretically analyze many-body models with dynamics that are analytically or numerically hard.

Górecki, Wojciech [INFN, Pavia]↗

DOE OSTI2025

Time correlations from steady-state expectation values

Górecki, Wojciech [INFN, Pavia]↗

DOE OSTI2026

CoLoRe-2LPT: Lyman-$α$ mock catalogues for the validation of DESI cosmological analyses

The Lyman-$α$ (Ly$α$) forest has become a crucial probe for studying the large-scale structure of the universe at high redshift ($z > 2$), providing powerful constraints on Baryon Acoustic Oscillations (BAO) and the full-shape (FS) clustering of matter. As a key ingredient for upcoming BAO and FS analyses, we present a new generation of fast cosmological Ly$α$ mocks based on second-order Lagrangian perturbation theory (2LPT). These new mocks significantly improve upon previous log-normal approaches, both at accurately capturing small scale clustering and at recovering the non-linear broadening of the BAO peak. They are able to reproduce Ly$α$ statistics within $10\%$ of the latest DESI measurement; including the Ly$α$ bias and the redshift-space distortion $β$ parameter, mean transmitted flux, and 1D power spectrum. The corresponding quasar (QSO) clustering is also improved with respect to previous approaches, calibrated against high-resolution Abacus simulations, recovering the observational QSO linear bias to less than $5\%$ and improving redshift-space distortions via 2LPT velocities and the addition of Fingers-of-God effects. Furthermore, these mocks incorporate high column density systems and metal lines, allowing us to explore the effects and systematics induced by these astrophysical contaminants. This new set of mocks has been key for enhancing the modeling and validation of the DESI DR2 Ly$α$ full shape cosmological analysis. This work provides a physically motivated and computationally efficient tool for simulating current and next-generation Ly$α$ surveys and validating FS and BAO analysis.

Bernal, M.F. Ruiz-Herrera [Madrid, CIEMAT] (ORCID:↗

DOE OSTI2026

Higher-order space-charge stability in anisotropic beams: Vlasov-Poisson derivation, refined dispersion relations, and stability charts

The Hofmann stability chart is used to screen working points in space-charge-dominated linacs. We identify two errors in its published higher-order dispersion relations: missing $(1\mp2\hatη^2/α)$ factors in the third-order $S^4$ coupling residues, and a sign error in the stated isotropic reduction of the fourth-order relation. Both corrections follow from Hofmann's Vlasov-Poisson equations without fitted parameters. They reproduce coherent tune-shift coefficients in the author's later monograph that the printed forms miss by 24% and 127%. Mode-resolved figures from a published application agree with the corrected relations and reject the printed forms, indicating an inconsistency between the 1998 equations and the calculations underlying those tested figures. We quantify the effect on the non-oscillatory stability chart. Inside the adopted $S^2\le10$ comparison domain, printed and corrected forms disagree on 0.73-2.11% of cells, with no preferred direction. Among excluded cells, disagreement reaches 22%, and the printed relation over-predicts instability at every sampled anisotropy. This concentration may help explain why the errors persisted, although it does not establish their historical cause. For PIP-II, the corrected chart flags four of thirty-two evaluable periods, including one on a third-order odd branch missed by a second-order screen. This count covers non-oscillatory modes only and remains conditional on an unresolved factor-five disagreement between two codes on transverse emittance growth.

Pathak, Abhishek [Fermilab] (ORCID:000000021704208↗