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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

An SU(5) × U(1)' SUSY GUT with a “vector-like chiral” fourth family to fit all low energy data, including the muon g – 2

An additional generation of quarks and leptons and their SUSY counterparts, which are vector-like under the Standard Model gauge group but are chiral with respect to the new U(1) 3–4 gauge symmetry, are added to the Minimal Supersymmetric Standard Model (MSSM). We show that this model is a GUT and unifies the three SM gauge couplings and also the additional U(1) 3–4 coupling at a GUT scale of ≈ 5 × 10 16 GeV and explains the experimentally observed deviation of the muon g – 2. We also fit the quark flavor changing processes consistent with the latest experimental data and look at the effect of the new particles on the W boson mass without obviously conflicting with the observed masses of particles, CKM matrix elements, neutrino mixing angles, their mass differences, and the lepton-flavor violating bounds. This model predicts sparticle masses less than 25 TeV, with a gluino mass ≈ 2.3 – 3 TeV consistent with constraints, and one of the neutralinos as the LSP with a mass of ≈ 480 – 580 GeV, which is a potential dark matter candidate. The model is string theory motivated and predicts the VL quarks, leptons, a massive Z' and two Dirac neutrinos at the TeV scale and the branching ratios of μ → eγ, τ → μγ and τ → 3μ with BR(μ → eγ) within reach of future experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

The importance of flavor in SMEFT Electroweak Precision Fits

Effective field theory tools are essential for exploring non-Standard Model physics at the LHC in the absence of the discovery of new light particles. Predictions for observables are typically made at the lowest order in the QCD and electroweak expansions in the Standard Model effective field theory (SMEFT) and often ignore the effects of flavor. Here, we present results for electroweak precision observables (EWPOs) at the next-to-leading order QCD and electroweak expansions (NLO) of the SMEFT with an arbitrary flavor structure for the fermion operators. Numerical NLO SMEFT fits to EWPOs have a strong dependence on the assumed flavor structures and we demonstrate this using various popular assumptions for flavor symmetries.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Modeling India’s Coal Production with a Negatively Skewed Curve-Fitting Model

India’s coal demand is forecast to increase at a rapid pace in the future due to the country’s economic and population growth. Analyzing the scope for future production of India’s domestic coal resources, therefore, plays a vital role in the country’s development of sound energy policies. This paper presents a quantitative scenario analysis of India’s potential future coal production by using a negatively skewed curve-fitting model and a range of estimates of the country’s ultimately recoverable resources (URR) of coal. The results show that the resource base is sufficient for India’s coal production to keep increasing over the next few decades, to reach between 2400 and 3200 Mt/y at 2050, depending on the assumed value of URR. A further analysis shows that the high end of this range, which corresponds to our ‘GSI’ scenario, can be considered as the probable upper-bound to India’s domestic coal production. Comparison of production based on the ‘GSI’ scenario with India’s predicted demand shows that the domestic production of coal will be insufficient to meet the country’s rising coal demand, with the gap between demand and production increasing from its current value of about 268 Mt/y to reach 300 Mt/y in 2035, and 700 Mt/y by 2050. This increasing gap will be challenging for the energy security of India.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2019

Effects of Nozzle Radial Position, Separation Angle, and Gas Flow Partitioning on the Mixing, Eye Area, and Wall Shear Stress in Ladles Fitted with Dual Plugs

Mixing time, slag eye area, and wall shear stress in a ladle fitted with dual plugs have been studied as a function of operating variables, namely, gas flow rate, radial nozzle position, separation angle between nozzles and flow rate partitioning. While the mixing time and slag eye area have been experimentally investigated in a scaled water model (with and without a top slag layer), the shear stress on the vessel wall has been studied computationally via a RANS-based turbulent, three-dimensional coupled Eulerian–Lagrangian (VOF-DPM), multiphase flow model. Experimental and computational results have indicated that the mixing, eye area, and wall shear stress depend on the gas flow rate, i.e., while mixing efficiency increases with the increasing gas flow rate, the slag eye area, and wall shear stress, in contrast, become more pronounced with the increasing gas flow, leading to an undesirable operating regime. The radial nozzle position, separation angle between the nozzles and flow rate partitioning at any given flow rate also influence the ladle process performance, influencing the mixing, eye area, and wall shear stress, albeit to a varied degree. Within the range of operating conditions studied, an expected inverse correspondence between mixing time and shear behavior was observed. Experimental and computational results in conjunction have indicated that the best arrangement of porous plugs or gas injection nozzles for superior ladle process performance is dependent on the gas flow rate and is specific to the desired objective (i.e., decreasing the mixing time, or slag eye area and wall shear stress). Hence, a unique gas injection practice cannot and should not be suggested as the optimum for ladle metallurgy in steelmaking. Nevertheless, if the mixing time is the parameter of primary interest, a nozzle configuration with equal flow partitioning (1:1) between the nozzles and identical nozzle radial positions (0.7R/0.7R, 45 deg) should suffice for both low and high gas flow rates. In contrast, a nonidentical nozzle radial position (0.7R/0.5R, 90 deg) and an unequal gas flow rate per nozzle (1:3) appear preferable if both ladle eye and shear stresses, rather than mixing, are the issues of concern.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Sparse approximation of fitting surface by elastic net

The goal of this paper is to develop a computational model and corresponding efficient algorithm for obtaining a sparse representation of the fitting surface to the given scattered data. The basic idea of the model is to utilize the principal shift invariant space and the balanced l{sub 1},l{sub 2} norm minimization (named elastic net). The elastic net can be solved efficiently by an adapted split Bregman iteration algorithm. Numerical experiments indicate that by choosing appropriate regularization parameters, the model can efficiently provide an acceptable compromise between the minimization of the data mismatch term and the sparsity of the solution.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Extrapair offspring of the blue-footed booby show no sign of higher fitness in the first 10 years of life

According to the good genes and genetic compatibility hypotheses, females of socially monogamous species obtain genetic benefits for their offspring by performing extrapair copulations with males of higher quality than their social mates or males with whom they are more genetically compatible. If extrapair offspring do receive genetic benefits in the form of advantageous alleles or more compatible allele combinations, they should outperform their within-pair half-siblings' survival and/or reproductive output. Here, in this study, we followed 52 extrapair and 737 within-pair blue-footed booby, Sula nebouxii, offspring during their first 10 years of life (excluding the embryonic period and the first 10 days after hatching) to assess whether they differed in fledging probability, fledgling body condition, recruitment probability, age at first reproduction, number of breeding events or accumulated breeding success. Extrapair and within-pair offspring did not differ in any of these proxies of fitness. Furthermore, we found that extrapair offspring were equally likely to occur in any hatching position. However, differences in fledgling production over the lifetime could not be ruled out, and because only within-pair production of eggs and fledglings was tallied, the possibility remains that extrapair offspring could produce more extrapair offspring later in life than do within-pair offspring. Furthermore, the possibility of context-dependent genetic benefits occurring only under stressful conditions cannot be discounted because our sample of offspring was obtained in a single exceptionally favourable reproductive season.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Multiplexed fitness profiling by RB-TnSeq elucidates pathways for lignin-related aromatic catabolism in Sphingobium sp. SYK-6

Bioconversion of lignin-related aromatic compounds relies on robust catabolic pathways in microbes. Sphingobium sp. SYK-6 (SYK-6) is a well-characterized aromatic catabolic organism that has served as a model for microbial lignin conversion, and its utility as a biocatalyst could potentially be further improved by genome-wide metabolic analyses. To this end, we generate a randomly barcoded transposon insertion mutant (RB-TnSeq) library to study gene function in SYK-6. The library is enriched under dozens of enrichment conditions to quantify gene fitness. Several known aromatic catabolic pathways are confirmed, and RB-TnSeq affords additional detail on the genome-wide effects of each enrichment condition. Selected genes are further examined in SYK-6 or Pseudomonas putida KT2440, leading to the identification of new gene functions. The findings from this study further elucidate the metabolism of SYK-6, while also providing targets for future metabolic engineering in this organism or other hosts for the biological valorization of lignin.

09 BIOMASS FUELS↗
DOE OSTI2024

Tailoring Microbial Fitness Through Computational Steering and CRISPRi-Driven Robustness Regulation

The widespread application of genetically modified microorganisms (GMMs) across diverse sectors underscores the pressing need for robust strategies to mitigate the risks associated with their potential uncontrolled escape. This study merges computational modeling with CRISPR interference (CRISPRi) to refine GMM metabolic robustness. Utilizing ensemble modeling, we achieved high-throughput in silico screening for enzymatic targets susceptible to expression alterations. Translating these insights, we developed functional CRISPRi, boosting fitness control via multiplexed gene knockdown. Our method, enhanced by an insulator-improved gRNA structure and an off-switch circuit controlling a compact Cas12m, resulted in rationally engineered strains with escape frequencies below National Institutes of Health standards. The effectiveness of this approach was confirmed under various conditions, showcasing its ability for secure GMM management. This research underscores the resilience of microbial metabolism, strategically modifying key nodes to halt growth without provoking significant resistance, thereby enabling more reliable and precise GMM control. A record of this paper's transparent peer review process is included in the supplemental information.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

Uncertainty quantification of reaction mechanisms accounting for correlations introduced by rate rules and fitted Arrhenius parameters

We study correlations among uncertain Arrhenius rate parameters in a chemical model for hydrocarbon fuel-air combustion. We consider correlations induced by the use of rate rules for modeling reaction rate constants, as well as those resulting from fitting rate expressions to empirical measurements arriving at a joint probability density for all Arrhenius parameters. We focus on homogeneous ignition in a fuel-air mixture at constant-pressure. We also outline a general methodology for this analysis using polynomial chaos and Bayesian inference methods. Finally, we examine the uncertainties in both the Arrhenius parameters and in predicted ignition time, outlining the role of correlations, and considering both accuracy and computational efficiency.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2016

Finite element formulation of fluctuating hydrodynamics for fluids filled with rigid particles using boundary fitted meshes

In this paper, we present a finite element implementation of fluctuating hydrodynamics with a moving boundary fitted mesh for treating the suspended particles. The thermal fluctuations are incorporated into the continuum equations using the Landau and Lifshitz approach [1]. The proposed implementation fulfills the fluctuation–dissipation theorem exactly at the discrete level. Since we restrict the equations to the creeping flow case, this takes the form of a relation between the diffusion coefficient matrix and friction matrix both at the particle and nodal level of the finite elements. Brownian motion of arbitrarily shaped particles in complex confinements can be considered within the present formulation. A multi-step time integration scheme is developed to correctly capture the drift term required in the stochastic differential equation (SDE) describing the evolution of the positions of the particles. The proposed approach is validated by simulating the Brownian motion of a sphere between two parallel plates and the motion of a spherical particle in a cylindrical cavity. The time integration algorithm and the fluctuating hydrodynamics implementation are then applied to study the diffusion and the equilibrium probability distribution of a confined circle under an external harmonic potential.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

A fitting algorithm for optimizing ion implantation energies and fluences

In this work we describe a method to automatically generate an ion implantation recipe, a set of energies and fluences, to produce a desired defect density profile in a solid using the fewest required energies. We simulate defect density profiles for a range of ion energies, fit them with an appropriate function, and interpolate to yield defect density profiles at arbitrary ion energies. Given Ν energies, we then optimize a set of Ν energy-fluence pairs to match a given target defect density profile. Finally, we find the minimum Ν such that the error between the target defect density profile and the defect density profile generated by the Ν energy-fluence pairs is less than a given threshold. Inspired by quantum sensing applications with nitrogen-vacancy centers in diamond, we apply our technique to calculate optimal ion implantation recipes to create uniform-density 1 μm surface layers of 15 N or vacancies (using 4 He).

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Fitting local, low-dimensional parameterizations of optical turbulence modeled from optimal transport velocity vectors

This work exploits a connection between optimal transport theory and the physics of image propagation to yield a locally low-dimensional model of turbulence-corrupted imagery. Optimal transport produces an invertible, pixel-wise linear trajectories to approximate the globally nonlinear turbulence between a clean and turbulence corrupted image pair. We use the low-dimensional model to fit subsets of the optimal transport vector fields and stitch the local models into a surrogate for the global map to be used for image cleaning. Experiments are performed on laboratory generated data of beam propagation using different values of the Fried parameter (a scale measuring turbulence coherence) as well as a toy data set. The results suggest this is a fruitful direction, and first step, towards using multiple realizations of turbulence corrupted images to learn a blind surrogate for the optimal transport vector field for image cleaning.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Speeding Up Hartree–Fock in JuliaChem with Density Fitting

In this work, the density fitting (DF) approximation is added to the restricted Hartree–Fock (RHF) implementation in the JuliaChem computational chemistry code. Utilizing a DF algorithm that uses symmetry and integral screening, a significant reduction in time to compute the Fock matrix is achieved. The symmetry and screening DF-RHF techniques were adapted to be performed on graphics processing units (GPUs), which are well suited to perform the matrix multiplications that comprise the bulk of the Fock build time in DF-RHF. The JuliaChem DF-RHF GPU algorithm employs a novel approach that automatically switches between two DF-RHF algorithms depending on the number of basis functions in the calculation. The JuliaChem GPU DF-RHF implementation demonstrates up to 2× speedup for Fock build times compared to the existing best-in-class GPU DF-RHF implementation by operating directly on screened intermediate matrices. Due to the high portability of the Julia language code, the JuliaChem CPU and GPU DF-RHF implementations could be benchmarked on a variety of CPU and GPU architectures from multiple hardware vendors.

Hayes, John J. [Ames Laboratory, and Iowa State Un↗
DOE OSTI2017

Interpolative Separable Density Fitting Decomposition for Accelerating Hybrid Density Functional Calculations with Applications to Defects in Silicon

We present a new efficient way to perform hybrid density functional theory (DFT)-based electronic structure calculations. The new method uses an interpolative separable density fitting (ISDF) procedure to construct a set of numerical auxiliary basis vectors and a compact approximation of the matrix consisting of products of occupied orbitals represented in a large basis set such as the planewave basis. Such an approximation allows us to reduce the number of Poisson solves from O ($N$ $^{2}_{ϵ}$) to O ( N ϵ ) when we apply the exchange operator to occupied orbitals in an iterative method for solving the Kohn–Sham equations, where Ne is the number of electrons in the system to be studied. We show that the ISDF procedure can be carried out in O ($N$ $^{3}_{ϵ}$) operations, with a much smaller preconstant compared to methods used in existing approaches. When combined with the recently developed adaptively compressed exchange (ACE) operator formalism, which reduces the number of times the exchange operator needs to be updated, the resulting ACE-ISDF method significantly reduces the computational cost associated with the exchange operator by nearly 2 orders of magnitude compared to existing approaches for a large silicon system with 1000 atoms. We demonstrate that the ACE-ISDF method can produce accurate energies and forces for insulating and metallic systems and that it is possible to obtain converged hybrid functional calculation results for a 1000-atom bulk silicon within 10 min on 2000 computational cores. We also show that ACE-ISDF can scale to 8192 computational cores for a 4096-atom bulk silicon system. We use the ACE-ISDF method to geometrically optimize a 1000-atom silicon system with a vacancy defect using the HSE06 functional and computes its electronic structure. Here, we find that that the computed energy gap from the HSE06 functional is much closer to the experimental value compared to that produced by semilocal functionals in the DFT calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting

We investigate the use of interpolative separable density fitting (ISDF) as a means to reduce the memory bottleneck in auxiliary field quantum Monte Carlo (AFQMC) simulations of real materials in Gaussian basis sets. Here, we find that ISDF can reduce the memory scaling of AFQMC simulations from O(M 4 ) to O(M 2 ) . We test these developments by computing the structural properties of carbon in the diamond phase, comparing to results from existing computational methods and experiment. (LLNL-JRNL-759024)

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Development of Density Functional Tight-Binding Parameters Using Relative Energy Fitting and Particle Swarm Optimization

We provide a strategy to optimize density functional tight-binding (DFTB) parameterization for the calculation of the structures and properties of organic molecules consisting of hydrogen, carbon, nitrogen, and oxygen. We utilize an objective function based on similarity measurements and the Particle Swarm Optimization (PSO) method to find an optimal set of parameters. This objective function considers not only the common DFTB descriptors of binding energies and atomic forces but also incorporates relative energies of isomers into the fitting procedure for more chemistry-driven results. The quality in the description of the binding energies and atomic forces is measured based on the Ballester similarity index and relative energies through a similarity index induced by the Levenshtein edit distance to quantify the correct energetic order of isomers. Training and testing datasets were created to include all relevant chemical functional groups. Finally, the accuracy of this strategy is assessed, and its range of applicability is discussed by comparison against our previous parameterization. The improved performance of the new DFTB parameterization is validated with respect to the density functional theory large datasets QM-9 and ANI-1, where excellent agreement is found between the structures and properties available in these datasets, and the ones obtained with DFTB.

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

Aminobenzoic Acid Derivatives Obstruct Induced Fit in the Catalytic Center of the Ribosome

The Escherichia coli (E. coli) ribosome can incorporate a variety of non-l-α-amino acid monomers into polypeptide chains in vitro but with poor efficiency. Although these monomers span a diverse set of compounds, there exists no high-resolution structural information regarding their positioning within the catalytic center of the ribosome, the peptidyl transferase center (PTC). Thus, details regarding the mechanism of amide bond formation and the structural basis for differences and defects in incorporation efficiency remain unknown. Within a set of three aminobenzoic acid derivatives–3-aminopyridine-4-carboxylic acid (Apy), ortho-aminobenzoic acid (oABZ), and meta-aminobenzoic acid (mABZ)–the ribosome incorporates Apy into polypeptide chains with the highest efficiency, followed by oABZ and then mABZ, a trend that does not track with the nucleophilicity of the reactive amines. Here, we report high-resolution cryo-EM structures of the ribosome with each of these three aminobenzoic acid derivatives charged on tRNA bound in the aminoacyl-tRNA site (A-site). The structures reveal how the aromatic ring of each monomer sterically blocks the positioning of nucleotide U2506, thereby preventing rearrangement of nucleotide U2585 and the resulting induced fit in the PTC required for efficient amide bond formation. They also reveal disruptions to the bound water network that is believed to facilitate formation and breakdown of the tetrahedral intermediate. Together, the cryo-EM structures reported here provide a mechanistic rationale for differences in reactivity of aminobenzoic acid derivatives relative to l-α-amino acids and each other and identify stereochemical constraints on the size and geometry of non-monomers that can be accepted efficiently by wild-type ribosomes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Perfect X-ray focusing via fitting corrective glasses to aberrated optics

Due to their short wavelength, X-rays can in principle be focused down to a few nanometres and below. At the same time, it is this short wavelength that puts stringent requirements on X-ray optics and their metrology. Both are limited by today’s technology. In this work, we present accurate at wavelength measurements of residual aberrations of a refractive X-ray lens using ptychography to manufacture a corrective phase plate. Together with the fitted phase plate the optics shows diffraction-limited performance, generating a nearly Gaussian beam profile with a Strehl ratio above 0.8. As a result, this scheme can be applied to any other focusing optics, thus solving the X-ray optical problem at synchrotron radiation sources and X-ray free-electron lasers.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗