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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Early age volume changes in metakaolin geopolymers: Insights from molecular simulations and experiments

The early age volume changes occurring during the geopolymerisation reaction are not sufficiently understood yet, due to shortage of experimental data and theoretical models. This work presents new results on chemical and autogenous deformation of sodium-activated geopolymers from metakaolin, focussing on the first 72 h of reaction. The results show that the geopolymers undergo early-age chemical expansion, not shrinkage. A model is proposed to explain the experimental result, leveraging recent advances from molecular simulations. The model predicts how the extent of chemical expansion is controlled by confined water in the molecular structure of the geopolymer. However, despite this underlying chemical expansion, geopolymer samples undergo autogenous shrinkage at the macroscale, which excludes self-desiccation as the origin of autogenous deformation. A better insight is gained by monitoring the kinetics of geopolymerisation using isothermal and differential calorimetry. Two kinetic regimes are identified, with apparent activation energies of approximately 90 kJ/mol and 70 kJ/mol. This suggests that two microscopic mechanisms concur to determine the early-age volume changes of geopolymer pastes.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Normal stability of slow manifolds in nearly periodic Hamiltonian systems

Kruskal [J. Math. Phys. 3, 806 (1962)] showed that each nearly periodic dynamical system admits a formal U(1) symmetry, generated by the so-called roto-rate. We prove that such systems also admit nearly invariant manifolds of each order, near which rapid oscillations are suppressed. We study the nonlinear normal stability of these slow manifolds for nearly periodic Hamiltonian systems on barely symplectic manifolds—manifolds equipped with closed, non-degenerate 2-forms that may be degenerate to leading order. In particular, we establish a sufficient condition for long-term normal stability based on second derivatives of the well-known adiabatic invariant. We use these results to investigate the problem of embedding guiding center dynamics of a magnetized charged particle as a slow manifold in a nearly periodic system. Here, we prove that one previous embedding and two new embeddings enjoy long-term normal stability and thereby strengthen the theoretical justification for these models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Technical and economic feasibility of molten chloride salt thermal energy storage systems

A techno-economic study is performed to assess the feasibility of molten chloride salt thermal energy storage (TES) systems for next generation concentrating solar power. Refractory liners internally insulate tanks to allow tank shells to be constructed from carbon steel. The liner must not be wetted by salt to maintain predictable thermal properties and manageable heat loss out of the tank. The commercial scale tank liner is an anchored brick and mortar design with expansion joints to accommodate thermal expansion. Furthermore, finite element analysis is performed to optimize the thermal and mechanical profile of the tank. Equalizing the shell temperature between the water-cooled foundation and the shell wall is necessary to minimize differential thermomechanical stress and lower overall stress values below industrial allowable limits. The cost of the TES system is estimated to be $60/kWhth, which is four times greater than Department of Energy targets. Solutions to reduce system cost and overall risk are proposed.

14 SOLAR ENERGY↗
DOE OSTI2022

A generalist–specialist trade-off between switchgrass cytotypes impacts climate adaptation and geographic range

Polyploidy results from whole-genome duplication and is a unique form of heritable variation with pronounced evolutionary implications. Different ploidy levels, or cytotypes, can exist within a single species, and such systems provide an opportunity to assess how ploidy variation alters phenotypic novelty, adaptability, and fitness, which can, in turn, drive the development of unique ecological niches that promote the coexistence of multiple cytotypes. Switchgrass, Panicum virgatum, is a widespread, perennial C4 grass in North America with multiple naturally occurring cytotypes, primarily tetraploids (4×) and octoploids (8×). Using a combination of genomic, quantitative genetic, landscape, and niche modeling approaches, we detect divergent levels of genetic admixture, evidence of niche differentiation, and differential environmental sensitivity between switchgrass cytotypes. Taken together, these findings support a generalist (8×)–specialist (4×) trade-off. Our results indicate that the 8× represent a unique combination of genetic variation that has allowed the expansion of switchgrass’ ecological niche and thus putatively represents a valuable breeding resource.

09 BIOMASS FUELS↗
DOE OSTI2023

High-Performance Electron Sources: Numerical Methods and Beam Dynamics at the Precision Frontier

Electron sources have a wide range of applications and there are many stakeholders that express continuing need for improvements and performance enhancements. Whether we consider ultra-cold, high-brightness, high-charge or high-average current source needs, there are some common themes from the point of view of the beam dynamics involved. These are the following ones: ability to model accurately the emission processes, including the presence of often complicated cathode and other boundary surfaces with a wide range of spatial scales; ability to deal accurately and efficiently with a large number of particles interacting pair-wise, including the stochastic part of these interactions with a wide range of spatial scales; and ability to propagate the particle distributions in time, including collisions with a wide range of temporal scales. These tasks require high precision and accuracy since the goal is usually generation, transport and preservation of very high-quality beams. This grant addressed one of the rem

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Bounded motion design in the Earth zonal problem using differential algebra based normal form methods

Establishing long-term relative bounded motion between orbits in perturbed dynamics is a key challenge in astrodynamics to enable cluster flight with minimum propellant expenditure. Herein, we present an approach that allows for the design of long-term relative bounded motion considering a zonal gravitational model. Entire sets of orbits are obtained via high-order Taylor expansions of Poincarè return maps about reference fixed points. The high-order normal form algorithm is used to determine a change in expansion variables of the map into normal form space, in which the phase space behavior is circular and can be easily parameterized by action–angle coordinates. The action–angle representation of the normal form coordinates is then used to parameterize the original Poincarè return map and average it over a full phase space revolution by a path integral along the angle parameterization. As a result, the averaged nodal period and drift in the ascending node are obtained, for which the bounded motion conditions are straightforwardly imposed. Sets of highly accurate bounded orbits are obtained, extending over several thousand kilometers, and valid for decades.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Ab initio leading order effective potential for elastic proton scattering based on the symmetry-adapted no-core shell model

Calculating microscopic optical potentials for elastic scattering at intermediate energies from light nuclei in an ab initio fashion within the Watson expansion has been established within the last few years. Based on the Watson expansion of the multiple scattering series, we employ a nonlocal translationally invariant nuclear density derived within the symmetry-adapted no-core shell model (SA-NCSM) framework from a chiral next-to-next-to-leading order (NNLO) nucleon-nucleon interaction and the very same interaction for a consistent full-folding calculation of the effective (optical) potential for nucleon-nucleus scattering for medium-heavy nuclei. The leading order effective (optical) folding potential is computed by integrating over a translationally invariant SA-NCSM one-body scalar density, spin-projected momentum distribution, and the Wolfenstein amplitudes 𝐴, 𝐶, and 𝑀. The resulting nonlocal potentials serve as input for a momentum space Lippmann-Schwinger equation. In the SA-NCSM, the model space is systematically up-selected using Sp⁡(3,ℝ) symmetry considerations. For the light nucleus of 6 He, we establish a systematic selection scheme in the SA-NCSM for scattering observables. Then, we apply this scheme to calculations of scattering observables, such as differential cross sections, analyzing powers, and spin rotation functions for elastic proton scattering from 20 Ne and 40 Ca in the energy regime between 65 and 200 MeV, and compare to available data. Furthermore, our calculations show that the leading order effective nucleon-nucleus potential in the Watson expansion of multiple scattering theory obtained from an up-selected SA-NCSM model space describes 40 Ca elastic scattering observables reasonably well to about 60 degrees in the center-of-mass frame, which coincides roughly with the validity of the NNLO chiral interaction used to calculate both the nucleon-nucleon amplitudes and the one-body scalar and spin nuclear densities.

Ab initio calculations↗
DOE OSTI2021

Quarkonium semiclassical transport in quark-gluon plasma: factorization and quantum correction

We study quarkonium transport in the quark-gluon plasma by using the potential nonrelativistic QCD (pNRQCD) effective field theory and the framework of open quantum systems. We argue that the coupling between quarkonium and the thermal bath is weak using separation of scales, so the initial density matrix of the total system factorizes and the time evolution of the subsystem is Markovian. We derive the semiclassical Boltzmann equation for quarkonium by applying a Wigner transform to the Lindblad equation and carrying out a semiclassical expansion. We resum relevant interactions to all orders in the coupling constant at leading power of the nonrelativistic and multipole expansions. The derivation is valid for both weakly coupled and strongly coupled quark-gluon plasmas. We find reaction rates in the transport equation factorize into a quarkonium dipole transition function and a chromoelectric gluon distribution function. For the differential reaction rate, the definition of the momentum dependent chromoelectric gluon distribution function involves staple-shaped Wilson lines. For the inclusive reaction rate, the Wilson lines collapse into a straight line along the real time axis and the distribution becomes momentum independent. The relation between the two Wilson lines is analogous to the relation between the Wilson lines appearing in the gluon parton distribution function (PDF) and the gluon transverse momentum dependent parton distribution function (TMDPDF). The centrality dependence of the quarkonium nuclear modification factor measured by experiments probes the momentum independent distribution while the transverse momentum dependence and measurements of the azimuthal angular anisotropy may be able to probe the momentum dependent one. We discuss one way to indirectly constrain the quarkonium in-medium real potential by using the factorization formula and lattice calculations. The leading quantum correction to the semiclassical transport equation of quarkonium is also worked out. The study can be easily generalized to quarkonium transport in cold nuclear matter, which is relevant for quarkonium production in eA collisions in the future Electron-Ion Collider.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

McCormick envelopes in mixed-integer PDE-constrained optimization

McCormick envelopes are a standard tool for deriving convex relaxations of optimization problems that involve polynomial terms. Such McCormick relaxations provide lower bounds, for example, in branch-and-bound procedures for mixed-integer nonlinear programs but have not gained much attention in PDE-constrained optimization so far. This lack of attention may be due to the distributed nature of such problems, which on the one hand leads to infinitely many linear constraints (generally state constraints that may be difficult to handle) in addition to the state equation for a pointwise formulation of the McCormick envelopes and renders bound-tightening procedures that successively improve the resulting convex relaxations computationally intractable. We analyze McCormick envelopes for a model problem class that is governed by a semilinear PDE involving a bilinearity and integrality constraints. We approximate the nonlinearity and in turn the McCormick envelopes by averaging the involved terms over the cells of a partition of the computational domain on which the PDE is defined. This yields convex relaxations that underestimate the original problem up to an a priori error estimate that depends on the mesh size of the discretization. These approximate McCormick relaxations can be improved by means of an optimization-based bound-tightening procedure. We show that their minimizers converge to minimizers to a limit problem with a pointwise formulation of the McCormick envelopes when driving the mesh size to zero. We provide a computational example, for which we certify all of our imposed assumptions. The results point to both the potential of the methodology and the gaps in the research that need to be closed. Our methodology provides a framework first for obtaining pointwise underestimators for nonconvexities and second for approximating them with finitely many linear inequalities in an infinite-dimensional setting.

Approximations and Expansions↗
DOE OSTI2021

A Technical and Economic Assessment of LWR Flexible Operation for Generation and Demand Balancing to Optimize Plant Revenue

With increased penetration of subsidized variable renewable energy (VRE) resources and competition from low natural gas prices, existing light water reactor (LWR) nuclear power plants (NPPs) are struggling to remain economically competitive. This work examines the potential economic competitiveness of various thermal energy storage (TES) technologies when coupled directly or indirectly with a NPP. To highlight their relative economic competitiveness, we contrast several energy storage solutions in stochastic dispatch optimization. We leverage data from recent work analyzing a range of TES technologies with varying capital costs, performance, and technology readiness level (TRL) to establish our case. We explore inserting these technologies into an electricity market with existing nuclear generation and large projected variable renewable energy (VRE) penetration. Although these technologies' projected capital costs may make them unlikely candidates in their current state, this analysis demonstrates a high-fidelity techno-economic analysis of energy storage. Furthermore, as the projected cost of energy storage technologies evolves, this analysis sets a precedent for similar future investigations. One region with projected trends that may be unfavorable for existing nuclear capacity is the New York Independent System Operator (NYISO) market. New York state’s baseload generation has been historically provided by fossil-fired and nuclear assets. However, amid economic pressures from subsidized VREs and low natural gas prices, the state has recently deactivated Indian Point nuclear power plant units 2 and 3. Furthermore, the state plans to meet its zero-emission generation target by 2040 by replacing fossil-fired capacity with significant investments in VRE resources like wind and solar photovoltaic (PV) and battery storage. Increased intermittent resource penetration lowers the baseload power requirement, adding further economic pressure to the state’s three remaining NPPs still in operation. With three NPPs still in operation in New York, this work analyzes potential economic benefits to NPPs on the New York grid when directly or indirectly coupled with various TES technologies. This work requires two modeling steps to analyze the potential economic benefits of various system configurations of the TES directly or indirectly coupled with nuclear. First, this analysis leverages capacity expansion modeling by experts at the Electric Power Research Institute (EPRI). Using their deterministic capacity expansion model, U.S. Regional Economy, Greenhouse Gas, and Energy (US-REGEN), EPRI analysts evaluated the capacity and generation evolution of the New York state energy market under four projection scenarios. These four projection scenarios were developed to represent the potential evolution of the capacity and generation in NYISO from 2015 to 2050 under various economic, technology, and policy constraints. The results from these capacity expansion models are then used as boundary conditions in the second modeling step. The second modeling step uses the Holistic Energy Resource Optimization Network (HERON) for a set of stochastic techno-economic analyses (STEAs) to investigate the potential increase in the economic viability of various configurations of the TES. With no current capacity expansion capabilities, HERON takes the data generated from US-REGEN for 2050 to generate synthetic load, solar, and wind data. Then HERON economically optimizes the capacity and dispatch of the various TES configurations. The potential economic benefit is the differential net present value (NPV) of the TES configurations from the no-TES baseline. As a stochastic techno-economic analysis package, HERON introduces uncertainty into the economic metrics, while US-REGEN trades resolution for reduced computational complexity. Using HERON also allows the modeling of direct thermal coupling, a feature not common in capacity and dispatch models. As expected, with high capital costs, the costs of introducing energy storage for all the technologies considered outweighed the potential economic benefit of this strategy for flexible plant operation. The benefit of this analysis is primarily in demonstrating a workflow that examines innovative solutions to increase NPP revenue via TES coupling. HERON’s stochastic capacity and dispatch optimization process used in this work has proven an effective tool in observing and evaluating the impact of introducing storage technologies in a grid energy system.

25 ENERGY STORAGE↗
DOE OSTI2024

A Characteristics Approach to the Finite Element Method

Herein, we present a new method for solving the linear Boltzmann transport equation. Two commonly used and well-understood methods for solving partial differential equations are the method of characteristics (MOC) and the finite element method (FEM). We propose a new method that combines the fundamental concept of the FEM with the analytic solution from the MOC to obtain coefficients for the FEM basis function expansion. Traditionally, coefficients for the FEM basis function expansion are obtained via matrix inversion. Instead, we solve for the coefficients with the MOC and represent the underlying fields with the basis function expansion using these coefficients. We provide a convergence study for our method with results from two sets of FEM basis functions: Gauss-Legendre and Gauss-Lobatto sets. We also compare two different variations of our method categorized as short characteristics and intermediate characteristics.

42 ENGINEERING↗
DOE OSTI2021

Modeling of Thermal Decomposition of TATB-Based Explosive for Safety Analysis

We investigate and model the cook-off behavior of LX-17 to understand the response of explosive systems in abnormal thermal environments. Decomposition has been explored via conventional ODTX (One-Dimensional Time-to-eXplosion), PODTX (ODTX with pressure-measurement), TGA (Thermo-Gravimetric Analysis), and DSC (Differential Scanning Calorimetry) experiments under isothermal and ramped temperature profiles. The data were used to fit reaction rate parameters for proposed schemes in an ALE3D computational model. This model includes chemical reactions, thermo- and hydro-dynamics, and material properties, including thermal expansion, compressibility, and strength. These parameterizations were carried out utilizing a Python evolutionary optimization method on LLNL’s high-performance computing clusters. Additional experiments are being developed to further characterize and monitor decomposition intermediates to improve the model. Once experimentally validated, this model will be scalable to several applications involving LX-17. Furthermore, the optimization methodology developed herein should be applicable to other high explosive materials.

Chemistry - Chemical explosives↗
DOE OSTI2024

Anaerobic fungi contain abundant, diverse, and transcriptionally active Long Terminal Repeat retrotransposons

Long Terminal Repeat (LTR) retrotransposons are a class of repetitive elements that are widespread in the genomes of plants and many fungi. LTR retrotransposons have been associated with rapidly evolving gene clusters in plants and virulence factor transfer in fungal-plant parasite-host interactions. We report here the abundance and transcriptional activity of LTR retrotransposons across several species of the early-branching Neocallimastigomycota, otherwise known as the anaerobic gut fungi (AGF). The ubiquity of LTR retrotransposons in these genomes suggests key evolutionary roles in these rumen-dwelling biomass degraders, whose genomes also contain many enzymes that are horizontally transferred from other rumen-dwelling prokaryotes. Up to 10% of anaerobic fungal genomes consist of LTR retrotransposons, and the mapping of sequences from LTR retrotransposons to transcriptomes shows that the majority of clusters are transcribed, with some exhibiting expression greater than 104 reads per kilobase million mapped reads (rpkm). Many LTR retrotransposons are strongly differentially expressed upon heat stress during fungal cultivation, with several exhibiting a nearly three-log10 fold increase in expression, whereas growth substrate variation modulated transcription to a lesser extent. We show that some LTR retrotransposons contain carbohydrate-active enzymes (CAZymes), and the expansion of CAZymes within genomes and among anaerobic fungal species may be linked to retrotransposon activity. We further discuss how these widespread sequences may be a source of promoters and other parts towards the bioengineering of anaerobic fungi.

Genetics & Heredity↗
DOE OSTI2020

Skeletal tissue regulation by catalase overexpression in mitochondria

Accumulation of oxidative damage from excess reactive oxygen species (ROS) may contribute to skeletal aging and mediate adverse responses to physiological challenges. Wild-type (WT) mice and transgenic mice (male, 16 wk of age) with human catalase targeted to the mitochondria (mCAT) were analyzed for skeletal responses to the remodeling stimuli of combined hind-limb unloading and exposure to ionizing radiation ( 137 Cs, 2 Gy). Treatment for 2 wk caused lipid peroxidation in the bones WT but not mCAT mice, showing that transgene expression mitigated oxidative stress. Ex vivo osteoblast colony growth rate was 95% greater in mCAT than WT mice and correlated with catalase activity levels ( P < 0.005, r = 0.67), although terminal osteoblast and osteoclast differentiation were unaffected. mCAT mice had lower cancellous bone volume and cortical size than WT mice. Ambulatory control mCAT animals also displayed reduced cancellous and cortical structural properties compared with control WT mice. In mCAT but not WT mice, treatment caused an unexpectedly rapid radial expansion (+8% cortical area, +22% moment of inertia), reminiscent of compensatory bone growth during advancing age. In contrast, treatment caused similar structural deficits in cancellous tissue of mCAT and WT mice. In sum, mitochondrial ROS signaling via H 2 O 2 was important for the acquisition of adult bone structure and catalase overexpression failed to protect cancellous tissue from treatment. In contrast, catabolic stimuli caused radial expansion in mCAT not WT mice, suggesting that mitochondrial ROS in skeletal cells act to suppress tissue turnover in response to remodeling challenges.

Cell Biology↗
DOE OSTI2021

B-PINNs: Bayesian Physics-informal Neural Networks for Forward and Inverse PDE Problems with Noisy Data

We propose a Bayesian physics-informed neural network (B-PINN) to solve both forward and inverse nonlinear problems described by partial differential equations (PDEs) and noisy data. In this Bayesian framework, the Bayesian neural network (BNN) combined with a PINN for PDEs serves as the prior while the Hamiltonian Monte Carlo (HMC) or the variational inference (VI) could serve as an estimator of the posterior. B-PINNs make use of both physical laws and scattered noisy measurements to provide predictions and quantify the aleatoric uncertainty arising from the noisy data in the Bayesian framework. Compared with PINNs, in addition to uncertainty quantification, B-PINNs obtain more accurate predictions in scenarios with large noise due to their capability of avoiding overfitting. We conduct a systematic comparison between the two different approaches for the B-PINNs posterior estimation (i.e., HMC or VI), along with dropout used for quantifying uncertainty in deep neural networks. Our experiments show that HMC is more suitable than VI with mean field Gaussian approximation for the B-PINNs posterior estimation, while dropout employed in PINNs can hardly provide accurate predictions with reasonable uncertainty. Finally, we replace the BNN in the prior with a truncated Karhunen-Loève (KL) expansion combined with HMC or a deep normalizing flow (DNF) model as posterior estimators. The KL is as accurate as BNN and much faster but this framework cannot be easily extended to high-dimensional problems unlike the BNN based framework.

Non linear PDEs, Noisy data, Bysian physics inform↗
DOE OSTI2024

Amplitudes, supersymmetric black hole scattering at $\mathcal{O}\left({G}^5\right)$, and loop integration

We compute the potential-graviton contribution to the scattering amplitude, the radial action, and the scattering angle of two extremal black holes in $\mathcal{N}$ = 8 supergravity at the fifth post-Minkowskian order and to next-to-leading order in a large mass expansion (first self-force order). Properties of classical unitarity cuts allow us to focus on the integration-by-parts reduction of planar integrals, while nonplanar integrals at this order are obtained from the planar ones by straightforward manipulations. We present the solution to the differential equations for all master integrals necessary to evaluate the classical scattering amplitudes of massive scalar particles at this order in all gravitational theories, in particular in $\mathcal{N}$ = 8 supergravity, and in general relativity. Despite the appearance of higher-weight generalized polylogarithms and elliptic functions in the solution to the differential equation for master integrals, the final supergravity answer is remarkably simple and contains only (harmonic) polylogarithmic functions up to weight 2. The systematic analysis of elliptic integrals discussed here, as well as the particular organization of boundary integrals in $\mathcal{N}$ = 8 observables are independent of supersymmetry and may have wider applications, including to aspects of collider physics.

Black Holes↗
DOE OSTI2021

In-situ synchrotron X-ray micro-diffraction investigation of ultra-low-strain deformation microstructure in laminated Ti-Al composites

An ultra-low-strain deformation microstructure was revealed for the first time non-destructively in the bulk interior of an annealed laminated Ti-Al composite-in the "fully recrystallized" Al layer-by a synchrotron-based micro-diffraction technique, namely differential aperture X-ray microscopy (DAXM), through real space mapping with a very high angular resolution (0.01 degrees). This ultra-low-strain deformation microstructure was found to result from the thermal stress, induced during cooling after annealing, due to the different coefficients of thermal expansion for the Ti and Al layers. The annealed sample was further tensile deformed to a strain of 1.66% and followed by in situ DAXM and analyzed by various misorientation mapping methods. The results pointed to the important effects of the initial microstructure and the interface constraint, as well as the grain size and crystal orientation, on the plastic deformation. A gradient in dislocation density from the layer interface to the center was found in the Al layer of the annealed sample, and this gradient increased slightly during tensile deformation. The variation of the dislocation density was further discussed based on the activation and interaction of dislocations in grains of different sizes and orientations during plastic deformation. The findings of this study provided valuable insights in understanding the constraint effect of the laminated metal composite and the design of novel composite materials. (c) 2020 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Crystallographic orientation↗
DOE OSTI2023

The DESC stellarator code suite. Part 2. Perturbation and continuation methods

A new perturbation and continuation method is presented for computing and analysing stellarator equilibria. The method is formally derived from a series expansion about the equilibrium condition $\boldsymbol {F} \equiv \boldsymbol {J}\times \boldsymbol {B} - \boldsymbol {\nabla } p = 0$ , and an efficient algorithm for computing solutions to second- and third-order perturbations is developed. The method has been implemented in the DESC stellarator equilibrium code, using automatic differentiation to compute the required derivatives. Examples are shown demonstrating its use for computing complicated equilibria, perturbing a tokamak into a stellarator and performing parameter scans in pressure, rotational transform and boundary shape in a fraction of the time required for a full solution.

Conlin, Rory (ORCID:0000000183662111)↗