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DOE OSTI2020

Spin-1 Kitaev-Heisenberg model on a honeycomb lattice

We study the Kitaev-Heisenberg model with spin-1 local degree of freedom on a honeycomb lattice numerically by the infinite density matrix renormalization group method on a cylinder geometry. By tuning the relative value of the Kitaev and Heisenberg exchange couplings, we obtain the phase diagram with two spin liquid phases and four symmetry-broken phases. Here, we identify that the spin liquid phases are gapless by calculating the central charge at the pure Kitaev points without the Heisenberg interactions. Comparing to its spin-1/2 counterpart, the position and number of gapless modes of the spin-1 case are quite different. Due to the approximate Z 2 local conservations, the expectation value of the Wilson loop operator measuring the flux of each plaquette stays near to 1, and the static spin-spin correlations remain short range in the entire spin liquid phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Leptonic anomalous magnetic moments in ν SMEFT

We investigate contributions to the anomalous magnetic moments of charged leptons in the neutrino-extended Standard Model Effective Field Theory (νSMEFT). We discuss how νSMEFT operators can contribute to a lepton’s magnetic moment at one- and two-loop order. We show that only one operator can account for existing electronic and muonic discrepancies, assuming new physics appears above 1 TeV. In particular, we find that a right-handed charged current in combination with minimal sterile-active mixing can explain the discrepancy for sterile neutrino masses of $\mathcal{O}$(100) GeV while avoiding direct and indirect constraints. We discuss how searches for sterile neutrino production at the (HL-)LHC, measurements of h → μ + μ - and searches for h → e + e - , neutrinoless double beta decay experiments, and improved unitarity tests of the CKM matrix can further probe the relevant parameter space.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Probability of Initiation in Neutron Transport

We discuss the numerical solution of the nonlinear integro-differential equation for the probability of a divergent neutron chain in a stationary system (i.e., the probability of initiation (POI)). We follow the development described in Bell’s classic paper on the stochastic theory of neutron transport. As noted by Bell, the linearized form of this equation resembles the linear adjoint neutron transport equation. A matrix formalism for the discretized steady state (or forward) neutron equation in slab geometry is first developed and is then used to derive the discrete adjoint equation. A main advantage of this discrete development is that the resulting discrete adjoint equation does not depend upon how the multigroup cross sections for the forward problem are obtained. That is, we derive the discrete adjoint directly from the discrete forward equations rather than discretizing directly the adjoint equation. This also guarantees that the discrete adjoint operator is consistent with the inner product used to define the adjoint operator. We discuss three approaches for the numerical solution of the POI equations, and present numerical results on several test problems. The three solution methods are a simple fixed-point iteration, a second approach that is akin to a nonlinear Power iteration, and a third approach which uses a Newton-Krylov nonlinear solver. We also give sufficient conditions to guarantee the existence and uniqueness of nontrivial solutions to our discrete POI equations when the discrete system is supercritical, and that only the trivial solution exists when the discrete system is subcritical. Our approach is modeled after the analysis presented for the continuous POI equations by Mokhtar-Kharroubi and Jarmouni-Idrissi, and by Pazy and Rabinowitz.

42 ENGINEERING↗

DOE OSTI2026

Optimal Transfer Operators in Algebraic Two-Level Methods for Nonsymmetric and Indefinite Problems

Consider an algebraic two-level method applied to the 𝑛-dimensional linear system 𝐴⁢𝒙 = 𝒃 using fine-space preconditioner (i.e., “relaxation” or “smoother”) 𝑀, with 𝑀 ≈ 𝐴, restriction and interpolation 𝑅 and 𝑃, and algebraic coarse-space operator 𝐴 𝑐 : = 𝑅 ∗ ⁢𝐴⁢𝑃. Then, what are the best possible transfer operators 𝑅 and 𝑃 of a given dimension 𝑛 𝑐 < 𝑛? Brannick et al. [12] showed that when 𝐴 and 𝑀 are Hermitian positive definite (HPD), the optimal interpolation is such that its range contains the 𝑛 𝑐 smallest generalized eigenvectors of the matrix pencil (𝐴, 𝑀). Recently, in Ali et al. [5] we generalized this framework to the non-HPD setting, by considering both right (interpolation) and left (restriction) generalized eigenvectors of (𝐴, 𝑀) and defining corresponding nonsymmetric transfer operators {𝑅#, 𝑃#}. Tight convergence bounds for {𝑅#, 𝑃#} are derived in spectral radius, as well as a proof of pseudo-optimality. Note, {𝑅#, 𝑃#} are typically complex valued, which is not practical for real-valued problems. Here, in this work, we build on [5], first characterizing all inner products in which the coarse-space correction defined by {𝑅#, 𝑃#} is orthogonal. We then develop tight two-level convergence bounds in these norms, and prove that the underlying transfer operators {𝑅#, 𝑃#} are genuinely optimal. As a special case, our theory both recovers and extends the HPD results from [12]. Finally, we show how to construct optimal, real-valued transfer operators in the case of that 𝐴 and 𝑀 are real valued, but are not HPD. Numerical examples arising from a discretized advection-reaction equation, wave-equation, and Stokes equations are used to verify and illustrate the theory.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

ACCRUE—An Integral Index for Measuring Experimental Relevance in Support of Neutronic Model Validation

A key challenge for the introduction of any design changes, e.g., advanced fuel concepts, first-of-a-kind nuclear reactor designs, etc., is the cost of the associated experiments, which are required by law to validate the use of computer models for the various stages, starting from conceptual design, to deployment, licensing, operation, and safety. To achieve that, a criterion is needed to decide on whether a given experiment, past or planned, is relevant to the application of interest. This allows the analyst to select the best experiments for the given application leading to the highest measures of confidence for the computer model predictions. The state-of-the-art methods rely on the concept of similarity or representativity, which is a linear Gaussian-based inner-product metric measuring the angle—as weighted by a prior model parameters covariance matrix—between two gradients, one representing the application and the other a single validation experiment. This manuscript emphasizes the concept of experimental relevance which extends the basic similarity index to account for the value accrued from past experiments and the associated experimental uncertainties, both currently missing from the extant similarity methods. Accounting for multiple experiments is key to the overall experimental cost reduction by prescreening for redundant information from multiple equally-relevant experiments as measured by the basic similarity index. Accounting for experimental uncertainties is also important as it allows one to select between two different experimental setups, thus providing for a quantitative basis for sensor selection and optimization. The proposed metric is denoted by ACCRUE, short for Accumulative Correlation Coefficient for Relevance of Uncertainties in Experimental validation. Using a number of criticality experiments for highly enriched fast metal systems and low enriched thermal compound systems with accident tolerant fuel concept, the manuscript will compare the performance of the ACCRUE and basic similarity indices for prioritizing the relevance of a group of experiments to the given application.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Modular RivGen LCOE Content Model

The Modular RivGen LCOE Content Model contains estimates of levelized cost of energy (LCOE) for three array configurations operating in a theoretical river environment. The LCOE is distinguished by the CapEx, OpEx, and annual energy production and capture for each river environment.

16 TIDAL AND WAVE POWER↗

DOE OSTI2024

Understanding poromechanical response of a biogenic coalbed methane reservoir

Abstract Biogenic coalbed methane (BCBM) reservoirs aim to produce methane from in situ coal deposits following microbial conversion of coal. Success of BCBM reservoirs requires economic methane production within an acceptable timeframe. The work reported here quantifies the findings of previously published qualitative work, where it was found that bioconversion induces strains in the pore, matrix and bulk scales. Using imaging and dynamic strain monitoring techniques, the bioconversion induced strain is quantified here. To understand the effect of these strains from a reservoir geomechanics perspective, a corresponding poromechanical model is developed. Furthermore, findings of imaging experiments are validated using core-flooding flow experiments. Finally, expected field-scale behavior of the permeability response of a BCBM operation is modeled and analyzed. The results of the study indicated that, for Illinois coals, bioconversion induced strains result in a decrease in fracture porosity, resulting in a detrimental permeability drop in excess of 60% during bioconversion, which festers itself exponentially throughout its producing life. Results indicate that reservoirs with high initial permeability that will support higher Darcian flowrates, would be better suited for coal bioconversion, thereby providing a site-selection criteria for BCBM operations.

Pandey, Rohit (ORCID:0009000415483436)↗

DOE OSTI2024

From Fossil Fuels to Green Mines: Understanding Hydrogen-Shale Interactions for Secure Underground Storage

Hydrogen-powered mining trucks are rapidly gaining traction as a key driver of decarbonization in the mining industry. This surge necessitates a decisive shift towards renewable energy sources, primarily for hydrogen production. However, the inherent intermittency of renewables poses a challenge for continuous operations, demanding efficient storage solutions for hydrogen fuel. Hydrogen, derived from renewables, requires large-scale storage, with underground hydrogen storage (UHS) in depleted oil and gas reservoirs projected to provide this capacity. An impermeable seal (caprock) overlying depleted reservoirs is crucial for preventing leakage and ensuring secure storage. Shale, a potential caprock, has been recognized for its effectiveness in containing natural gas for geological time-periods. This study investigates the impact of hydrogen exposure on the matrix permeability of Marcellus shale, a key factor influencing its sealing capacity. A novel time-resolved approach was employed, measuring matrix permeability after each exposure to understand the dynamic interactions between hydrogen and the shale matrix. Samples were exposed to hydrogen in pressure reactions at realistic reservoir conditions at varying time durations. Preliminary results reveal an initial increase in permeability, while subsequent exposures show a decrease, indicating potential microstructural changes.

08 HYDROGEN↗

NASA NTRS1998

Parallel Implicit Algorithms for CFD

The main goal of this project was efficient distributed parallel and workstation cluster implementations of Newton-Krylov-Schwarz (NKS) solvers for implicit Computational Fluid Dynamics (CFD.) "Newton" refers to a quadratically convergent nonlinear iteration using gradient information based on the true residual, "Krylov" to an inner linear iteration that accesses the Jacobian matrix only through highly parallelizable sparse matrix-vector products, and "Schwarz" to a domain decomposition form of preconditioning the inner Krylov iterations with primarily neighbor-only exchange of data between the processors. Prior experience has established that Newton-Krylov methods are competitive solvers in the CFD context and that Krylov-Schwarz methods port well to distributed memory computers. The combination of the techniques into Newton-Krylov-Schwarz was implemented on 2D and 3D unstructured Euler codes on the parallel testbeds that used to be at LaRC and on several other parallel computers operated by other agencies or made available by the vendors. Early implementations were made directly in Massively Parallel Integration (MPI) with parallel solvers we adapted from legacy NASA codes and enhanced for full NKS functionality. Later implementations were made in the framework of the PETSC library from Argonne National Laboratory, which now includes pseudo-transient continuation Newton-Krylov-Schwarz solver capability (as a result of demands we made upon PETSC during our early porting experiences). A secondary project pursued with funding from this contract was parallel implicit solvers in acoustics, specifically in the Helmholtz formulation. A 2D acoustic inverse problem has been solved in parallel within the PETSC framework.

Keyes, David E.↗

DOE OSTI2024

ZeroCAL: Eliminating Carbon Dioxide Emissions from Limestone’s Decomposition to Decarbonize Cement Production

Limestone (calcite, CaCO 3 ) is an abundant and cost-effective source of calcium oxide (CaO) for cement and lime production. However, the thermochemical decomposition of limestone (~800 °C, 1 bar) to produce lime (CaO) results in substantial carbon dioxide (CO 2(g) ) emissions and energy use, i.e., ~1 tonne [t] of CO 2 and ~1.4 MWh per t of CaO produced. Here, we describe a new pathway to use CaCO 3 as a Ca source to make hydrated lime (portlandite, Ca(OH) 2 ) at ambient conditions (p, T) while nearly eliminating process CO 2(g) emissions (as low as 1.5 mol. % of the CO 2 in the precursor CaCO 3 , equivalent to 9 kg of CO 2(g) per t of Ca(OH) 2 ) within an aqueous flowelectrolysis/ pH-swing process that coproduces hydrogen (H 2(g) ) and oxygen (O 2(g) ). Because Ca(OH) 2 is a zero-carbon precursor for cement and lime production, this approach represents a significant advancement in the production of zero-carbon cement. The Zero CArbon Lime (ZeroCAL) process includes dissolution, separation/recovery, and electrolysis stages according to the following steps: (Step 1) chelator (e.g., ethylenediaminetetraacetic acid, EDTA)-promoted dissolution of CaCO 3 and complexation of Ca 2+ under basic (>pH 9) conditions, (Step 2a) Ca enrichment and separation using nanofiltration (NF), which allows separation of the Ca-EDTA complex from the accompanying bicarbonate (HCO 3 – ) species, (Step 2b) acidity-promoted decomplexation of Ca from EDTA, which allows near-complete chelator recovery and the formation of a Ca-enriched stream, and (Step 3) rapid precipitation of Ca(OH) 2 from the Ca-enriched stream using electrolytically produced alkalinity. These reactions can be conducted in a seawater matrix yielding coproducts including hydrochloric acid (HCl) and sodium bicarbonate (NaHCO 3 ), resulting from electrolysis and limestone dissolution, respectively. Careful analysis of the reaction stoichiometries and energy balances indicates that approximately 1.35 t of CaCO 3 , 1.09 t of water, 0.79 t of sodium chloride (NaCl), and ~2 MWh of electrical energy are required to produce 1 t of Ca(OH) 2 , with significant opportunity for process intensification. This approach has major implications for decarbonizing cement production within a paradigm that emphasizes the use of existing cement plants and electrification of industrial operations, while also creating approaches for alkalinity production that enable cost-effective and scalable CO 2 mineralization via Ca(OH) 2 carbonation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Toward the determination of 𝐶⁢𝑃-odd pion-nucleon couplings

The nucleon matrix elements (NMEs) associated with quark chromomagnetic dipole moments (cMDMs) play a crucial role in determining the 𝐶𝑃-odd pion-nucleon couplings induced by quark chromoelectric dipole moments. In recent years, it has been argued that the NMEs of cMDMs can be related to the third moment of the nucleon's higher-twist (specifically, twist-3) parton distribution function (PDF) 𝑒⁡(𝑥), which can, in principle, be measured through dihadron production in semi-inclusive deep inelastic scattering processes. By applying the spin-flavor expansion to the cMDM operators in the large-𝑁 𝑐 limit, where 𝑁 𝑐 is the number of quark colors, we show that the NMEs receive contributions not only from the twist-3 PDF 𝑒⁡(𝑥) but also from an additional, previously neglected nucleon form factor. Incorporating constraints from the spin-flavor expansion, recent experimental data on 𝑒⁡(𝑥), as well as model calculations of 𝑒⁡(𝑥), we estimate the NMEs of the cMDM operators. Our analysis indicates that the NMEs are dominated by the nucleon form factors, and the cMDM contributions to pion-nucleon couplings can be comparable to those from the quark sigma terms.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1999

Improved Stratospheric Temperature Retrievals for Climate Reanalysis

The Data Assimilation Office (DAO) is embarking on plans to generate a twenty year reanalysis data set of climatic atmospheric variables. One of the focus points will be in the evaluation of the dynamics of the stratosphere. The Stratospheric Sounding Unit (SSU), flown as part of the TIROS Operational Vertical Sounder (TOVS), is one of the primary stratospheric temperature sensors flown consistently throughout the reanalysis period. Seven unique sensors made the measurements over time, with individual instrument characteristics that need to be addressed. The stratospheric temperatures being assimilated across satellite platforms will profoundly impact the reanalysis dynamical fields. To attempt to quantify aspects of instrument and retrieval bias we are carefully collecting and analyzing all available information on the sensors, their instrument anomalies, forward model errors and retrieval biases. For the retrieval of stratospheric temperatures, we adapted the minimum variance approach of Jazwinski (1970) and Rodgers (1976) and applied it to the SSU soundings. In our algorithm, the state vector contains an initial guess of temperature from a model six hour forecast provided by the Goddard EOS Data Assimilation System (GEOS/DAS). This is combined with an a priori covariance matrix, a forward model parameterization, and specifications of instrument noise characteristics. A quasi-Newtonian iteration is used to obtain convergence of the retrieved state to the measurement vector. This algorithm also enables us to analyze and address the systematic errors associated with the unique characteristics of the cell pressures on the individual SSU instruments and the resolving power of the instruments to vertical gradients in the stratosphere. The preliminary results of the improved retrievals and their assimilation as well as baseline calculations of bias and rms error between the NESDIS operational product and col-located ground measurements will be presented.

Rokke, L.↗

DOE OSTI2021

Standard Model prediction of the Bc lifetime

Applying an operator product expansion approach we update the Standard Model prediction of the B c lifetime from over 20 years ago. The non-perturbative velocity expansion is carried out up to third order in the relative velocity of the heavy quarks. The scheme dependence is studied using three different mass schemes for the b ¯ and c quarks, resulting in three different values consistent with each other and with experiment. Special focus has been laid on renormalon cancellation in the computation. Uncertainties resulting from scale dependence, neglecting the strange quark mass, non-perturbative matrix elements and parametric uncertainties are discussed in detail. The resulting uncertainties are still rather large compared to the experimental ones, and therefore do not allow for clear-cut conclusions concerning New Physics effects in the B c decay.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

On Compatible Transfer Operators in Nonsymmetric Algebraic Multigrid

The standard goal for an effective algebraic multigrid (AMG) algorithm is to develop relaxation and coarse-grid correction schemes that attenuate complementary error modes. In the nonsymmetric setting, coarse-grid correction Π will almost certainly be nonorthogonal (and divergent) in any known standard product, meaning ∥Π∥ > 1. This introduces a new consideration, that one wants coarse-grid correction to be as close to orthogonal as possible, in an appropriate norm. In addition, due to nonorthogonality, Π may actually amplify certain error modes that are in the range of interpolation. Relaxation must then not only be complementary to interpolation, but also rapidly eliminate any error amplified by the nonorthogonal correction, or the algorithm may diverge. Here this paper develops analytic formulae on how to construct “compatible” transfer operators in nonsymmetric AMG such that ∥Π∥ = 1 in some standard matrix-induced norm. Discussion is provided on different options for the norm in the nonsymmetric setting, the relation between “ideal” transfer operators in different norms, and insight into the convergence of nonsymmetric reduction-based AMG.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2017

Accuracy/Computation Performance of a New Trilateration Scheme for GPS-Style Localization

We recently introduced a new geometric trilateration (GT) method for GPS-style positioning. Preliminary singlepoint analysis using simplistic error assumptions indicates that the new scheme delivers almost indistinguishable localization accuracy as the traditional Newton-Raphson (NR) approach. Also, the same computation procedure can be used to perform high-accuracy relative positioning between a reference vehicle and an arbitrary number of target vehicles. This scheme has the potential to enable a) new mission concepts in collaborative science, b) in-situ navigation services for human Mars missions, and c) lower cost and faster acquisition of GPS signals for consumer-grade GPS products. The new GT scheme differs from the NR scheme as follows: 1. The new scheme is derived from Pythagoras Theorem, whereas the NR method is based on the principle of linear regression. 2. The NR method uses the absolute locations (xi, yi, zi)’s of the GPS satellites as input to each step of the localization computation. The GT method uses the Directional Cosines Ui’s from Earth’s center to the GPS satellite Si. 3. Both the NR method and the GT method iterate to converge to a localized solution. In each iteration step, multiple matrix operations are performed. The NR method constructs a different matrix in each iterative step, thus requires performing a new set of matrix operations in each step. The GT scheme uses the same matrix in each iteration, thus requiring computing the matrix operations only once for all subsequent iterations. In this paper, we perform an in-depth comparison between the GT scheme and the NR method in terms of a) GPS localization accuracy in the GPS operation environment, b) its sensitivity with respect to systematic errors and random errors, and c) computation load required to converge to a localization solution.

Lee, Charles↗

DOE OSTI2023

Search for Majorana neutrinos in same-sign WW scattering events from pp collisions at $\sqrt{s}=13$ TeV

A search for Majorana neutrinos in same-sign WW scattering events is presented. The analysis uses $\sqrt{s}=13$ TeV proton–proton collision data with an integrated luminosity of 140 fb -1 recorded during 2015–2018 by the ATLAS detector at the Large Hadron Collider. The analysis targets final states including exactly two same-sign muons and at least two hadronic jets well separated in rapidity. The modelling of the main backgrounds, from Standard Model same-sign WW scattering and WZ production, is constrained with data in dedicated signal-depleted control regions. The distribution of the transverse momentum of the second-hardest muon is used to search for signals originating from a heavy Majorana neutrino with a mass between 50 GeV and 20 TeV. No significant excess is observed over the background expectation. The results are interpreted in a benchmark scenario of the Phenomenological Type-I Seesaw model. In addition, the sensitivity to the Weinberg operator is investigated. Upper limits at the 95% confidence level are placed on the squared muon-neutrino–heavy-neutrino mass-mixing matrix element |V μN | 2 as a function of the heavy Majorana neutrino’s mass m N , and on the effective μμ Majorana neutrino mass |m μμ |.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Hidden in Plain Sight: How Interior Furnishings Management Can Help Los Alamos National Laboratory Meet the United States Department of Energy's Sustainability Goals [Capstone Project]

In the last three years, LANL has purchased over $50 million in new interior products with a focus on sustainable building and high-quality interior furnishings, carpet, and paint. Purchasing interior products that focus on sustainable manufacturing, however, is only the beginning of properly operating and maintaining an interior space over its useable life. Sustainable commercial furniture, if well maintained and warrantied, can last well beyond the accounting depreciation of the asset, ultimately saving taxpayer dollars. Given DOE’s recently announced built environment sustainability goals, now is the time to look at interior products as an important part of the overall sustainability plan for LANL’s green building initiatives. The scope of this thesis provides an environmentally sustainable O&M process for the procurement, use, and proper decommissioning of interior products. The thesis also provides environmental and financial data to assist with LANL’s overall DOE Matrix milestones, currently due in 2030.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2026

Locally purified maximally mixed states at scale: Entanglement pruning and symmetries

Locally Purified Density Operators (LPDOs) are state-of-the-art tensor network ansatze candidates that efficiently represent mixed quantum states at scale. However, given their non-uniqueness, their representational complexity is generally sub-optimal in practical computations. Here, in this work we perform a comprehensive numerical and analytical analysis and resolve this issue in the experimentally relevant limit where noise depolarizes the density operator into a maximally mixed state. To resolve the sub-optimality issue, we analyze two numerical tools, one analytic method, and detail the relations between them. The numerical tools used are fidelity-preserving truncations and isometric gauge transformations leveraging Riemannian optimizations over entropic objective functions. In addition, by invoking the injectivity and symmetry constraints of the maximally mixed LPDO, we also present analytical closed-form expressions for the disentangler and discuss their relation to numerical optimizers. Further, away from the maximally mixed state, our simulations highlight how the truncation threshold smoothly interpolate, as a function of depolarization, between established matrix product results and our new results. Our work shows how, by minimizing the resources required to represent key states of practical interest in experiment, the efficiency of tensor network algorithms can be substantially increased. This paves the path for uncovering tensor network’s fundamental scalability limits and latent potential in representing the wide locus of mixed quantum states that are accessible on near-term quantum devices.

Gangapuram, Amit Jamadagni [Oak Ridge National Lab↗