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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Physics-guided neural networks with engineering domain knowledge for hybrid process modeling

As neural networks are more frequently used to solve problems in science and engineering, the methods used to incorporate scientific knowledge into these networks are becoming increasingly complex. Here, this work breaks down these complicated techniques into a set of basic strategies which can easily be applied to diverse situations. Several novel neural networks are built using the categories laid out in this work. These networks are tested on simulated data from a continuous stirred tank reactor (CSTR) model to evaluate the advantages provided by each network. The three points demonstrated in this work are: (1) architectural hybrid models can speed up convergence and reduce the amount of data necessary to train a model; (2) adding a physics-guided loss function can improve model generalization and make models more physically consistent; (3) using physics-guided initialization and transfer learning improves accuracy and speeds up convergence, but can harm generalizability if used incorrectly.

42 ENGINEERING↗
DOE OSTI2023

Reviewing flexibility in industrial electrification: Focusing on green ammonia and steel in the United States

The renewable energy transition in the power sector involves a paradigm shift for flexibility. Flexible demand is more attainable than before, while supply flexibility faces new constraints due to the increased share of variable renewable resources. Increased demand flexibility can allow less use of peaking power plants and avoid need for additional capacity. Industrial flexibility could be especially interesting in this regard, as industrial customers are larger on average than other customers and have typically provided the largest share of demand response in the United States. We consider industrial demand, studying characteristics of flexible industrial loads. We then examine the dynamics of change occurring around industrial load flexibility by focusing on two case studies: green ammonia and steel production via electric arc furnaces. Electric arc furnace steel production is an important component of current demand response programs, whereas green ammonia and green fuels offer new paradigms for flexibility. We analyze the structure and functions of the technological innovation systems of load flexibility in those two industries via interviews with twenty-two stakeholders. Here, we conclude that in the United States these technological innovation systems are not well-functioning for industry in general or for steel, but do seem to be present for green ammonia. Additionally, explicit connections between scope two greenhouse gas emissions (those from purchased energy) and flexibility are lacking, and likewise industry stakeholders do not appear to make a connection between decarbonization and load flexibility, thus flexible demand is not viewed as a tool in industrial decarbonization.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

Fast model-based scenario optimization in NSTX-U enabled by analytic gradient computation

Model-based optimization offers a systematic approach to advanced scenario planning. In this case, the feedforward-control inputs (actuator trajectories) that are needed to attain and sustain a desired scenario are obtained by solving a nonlinear constrained optimization problem. This class of problems generally minimize a cost function that measures the difference between desired and actual plasma states. Several numerical optimization algorithms, such as sequential quadratic programming, require repeated calculation of the cost function gradients with respect to the input trajectories. Calculating these gradients numerically can be computationally intensive, increasing the time needed to solve the feedforward-control optimization problem. Here, this work introduces a method to analytically calculate these cost function gradients from the current profile evolution model. This can significantly reduce the computational time and allow for fast feedforward-control optimization, which would eventually enable optimal scenario planning between discharges. The performance of the feedforward optimizer with analytical gradients is compared to a traditional optimization algorithm based on numerical gradients for different NSTX-U scenarios. The plasma dynamics in the optimization algorithm are simulated using the Control Oriented Transport SIMulator (COTSIM). Results of the work show that analytical gradients consistently reduce the computation time while achieving trajectories that are comparable to those obtained by traditional optimization algorithms based on numerical gradients.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Numerical schemes for a multi-species BGK model with velocity-dependent collision frequency

Here, we consider a kinetic description of multi-species gas mixture modeled with Bhatnagar-Gross-Krook (BGK) collision operators, in which the collision frequency varies not only in time and space but also with the microscopic velocity. In this model, the Maxwellians typically used in standard BGK operators are replaced by a generalization of such target functions, which are defined by a variational procedure. In this paper we present a numerical method for simulating this model, which uses an Implicit-Explicit (IMEX) scheme to minimize a certain potential function, mimicking the Lagrange functional that appears in the theoretical derivation. We show that theoretical properties such as conservation of mass, total momentum and total energy as well as positivity of the distribution functions are preserved by the numerical method, and illustrate its usefulness and effectiveness with numerical examples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Phase-field modeling of dislocation–interstitial interactions

The mechanical behavior of body-centered cubic (BCC) materials can be dramatically affected by the presence of interstitial solute atoms. Here we present a new phase-field dislocation dynamics formulation to include the diffusion of interstitials. Short-range interactions are accounted for by a concentration-dependent lattice energy, and long-range interactions are accounted for by modifications to the elastic energy. The interstitial diffusion law introduces gradients that require methods for minimizing Gibbs oscillations, which is done via a modified Green’s function. The formulation is general to any solute-solvent system and is applied here to Nb-O as a model system, whose interstitial parameters are obtained from ab initio calculations. The effect of O on the core structures of Nb edge and screw dislocations is calculated. The diffusion of O to form interstitial atmospheres around dislocation cores is simulated, as well as the critical stresses required for dislocations to break away or cross slip from these atmospheres. Future applications of the method to simulate complex interstitial embrittlement mechanisms are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Leptodermic corrections to the TOV equations and nuclear astrophysics within the effective surface approximation

The macroscopic model for a neutron star (NS) as a liquid drop at the equilibrium is used to extend the Tolman-Oppenheimer-Volkoff (TOV) equations taking into account the gradient terms responsible for the system surface. The parameters of the Schwarzschild metric in the spherical case are found with these surface corrections to the known leading (zero) order of the leptodermic approximation a/R << 1, where a is the NS effective-surface (ES) thickness, and R is the effective NS radius. The energy density $\mathscr{E}$ is considered in a general form including the functions of the particle number density and of its gradient terms. The macroscopic gravitational component $Φ$(ρ) of the energy density is taken into account in the simplest form as expansion in powers of $ρ$ – $\overline{ρ}$, where $\overline{ρ}$ is the saturation density, up to second order, in terms of its contributions to the separation particle energy and incompressibility. Density distributions ρ across the NS ES in the normal direction to the ES, which are derived in the simple analytical form at the same leading approximation, was used for the derivation of the modified TOV (MTOV) equations by accounting for their NS surface corrections. As a result, the MTOV equations are analytically solved at first order and the results are compared with the standard TOV approach of the zero order.

Magner, A. G. [Institute for Nuclear Research, Kyi↗
DOE OSTI2022

Exploring Electrosynthesis: Bulk Electrolysis and Cyclic Voltammetry Analysis of the Shono Oxidation

As electrochemistry continues to gain broader acceptance and use within the organic chemistry community, it is important that advanced undergraduate students are exposed to fundamental and practical knowledge of electrochemical applications for chemical synthesis. Herein, we describe the development of an undergraduate laboratory experience that introduces synthetic and analytical electrochemistry concepts to an advanced organic chemistry class. Experiments focus on the electrooxidative α-functionalization of carbamates, more generally known as the Shono oxidation, and include cyclic voltammetry analysis of two cyclic carbamates and a constant current bulk electrolysis reaction. Here, the exercise offers students an authentic experience in organic electrochemistry, lays a practical and theoretical foundation for future engagement with concepts in electrochemistry and redox chemistry, and strengthens fundamental organic chemistry skills.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments

We constructed and tested a new set of norm-conserving pseudopotentials, as well as companion Gaussian basis sets, for the actinide series (Ac–Lr) using the Goedecker, Teter and Hutter (GTH) formalism within the generalized gradient approximation (GGA) functional for exchange-correlation of Perdew, Burke and Ernzerhof (PBE). This fills a critical void in the literature for studying the chemistry of 5f–block elements in condensed phase. The accuracy and reliability of the newly parameterized An–GTH pseudopotentials and basis sets, a variety of tests on actinide-containing molecules were carried out and compared to all-electron and available experimental results. The new pseudopotentials include both medium ( [Xe]4f 14 ) and large core ( [Xe]4f 14 5d 10 ) options that successfully reproduced structure and energetics, particularly redox processes. The medium core size set, in particular, reproduced all electron calculations over multiple oxidation states from 0 to VII, whereas the large core set was suitable only for the early series elements and low oxidation states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Computational Study of Triphosphine-Ligated Cu(I) Catalysts for Hydrogenation of CO 2 to Formate

The catalyzed hydrogenation of CO 2 to formate via a triphosphine-ligated Cu(I) was studied computationally. Two bases, DBU and TBD, were studied in the context of two proposed mechanisms in MeCN solvent. Of the four functionals benchmarked, M06 was generally in the best agreement with the experimentally estimated values. Activation of H 2 was explored by using LCu(DBU) + to form LCuH. Dissociation of a ligand arm results in higher barriers to form the key hydride complex, LCuH. There is no significant difference between the choice of base, DBU or TBD with respect to the proposed mechanisms. We propose that the experimentally observed differences between DBU and TBD reactivity for this mechanism are due to off-pathway changes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Reversing the Irreversible: Thermodynamic Stabilization of LiAlH 4 Nanoconfined Within a Nitrogen-Doped Carbon Host

A general problem when designing functional nanomaterials for energy storage is the lack of control over the stability and reactivity of metastable phases. Using the high-capacity hydrogen storage candidate LiAlH4 as an exemplar, we demonstrate an alternative approach to the thermodynamic stabilization of metastable metal hydrides by coordination to nitrogen binding sites within the nanopores of N-doped CMK-3 carbon (NCMK-3). The resulting LiAlH 4 @NCMK-3 material releases H 2 at temperatures as low as 126 °C with full decomposition below 240 °C, bypassing the usual Li 3 AlH 6 intermediate observed in bulk. Moreover, >80% of LiAlH 4 can be regenerated under 100 MPa H 2 , a feat previously thought to be impossible. Nitrogen sites are critical to these improvements, as no reversibility is observed with undoped CMK-3. Density functional theory predicts a drastically reduced Al–H bond dissociation energy and supports the observed change in the reaction pathway. Finally, the calculations also provide a rationale for the solid-state reversibility, which derives from the combined effects of nanoconfinement, Li adatom formation, and charge redistribution between the metal hydride and the host.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Compact Peptoid Molecular Brushes for Nanoparticle Stabilization

Controlling the interfaces and interactions of colloidal nanoparticles (NPs) via tethered molecular moieties is crucial for NP applications in engineered nanomaterials, optics, catalysis, and nanomedicine. Despite a broad range of molecular types explored, there is a need for a flexible approach to rationally vary the chemistry and structure of these interfacial molecules for controlling NP stability in diverse environments, while maintaining a small size of the NP molecular shell. Here, we demonstrate that low-molecular-weight, bifunctional comb-shaped, and sequence-defined peptoids can effectively stabilize gold NPs (AuNPs). The generality of this robust functionalization strategy was also demonstrated by coating of silver, platinum, and iron oxide NPs with designed peptoids. Each peptoid (PE) is designed with varied arrangements of a multivalent AuNP-binding domain and a solvation domain consisting of oligo-ethylene glycol (EG) branches. Among designs, a peptoid (PE5) with a diblock structure is demonstrated to provide a superior nanocolloidal stability in diverse aqueous solutions while forming a compact shell (similar to 1.5 nm) on the AuNP surface. We demonstrate by experiments and molecular dynamics simulations that PE5-coated AuNPs (PE5/AuNPs) are stable in select organic solvents owing to the strong PE5 (amine)-Au binding and solubility of the oligo-EG motifs. At the vapor-aqueous interface, we show that PE5/AuNPs remain stable and can self-assemble into ordered 2D lattices. The NP films exhibit strong near-field plasmonic coupling when transferred to solid substrates.

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

Tunable assembly of hybrid colloids induced by regioselective depletion

Assembling colloidal particles using site-selective directional interactions into predetermined colloidal superlattices with desired properties is broadly sought-after, but challenging to achieve. Here in this paper, we exploit regioselective depletion interactions to engineer the directional bonding and assembly of non-spherical colloidal hybrid microparticles. We report that the crystallization of a binary colloidal mixture can be regulated by tuning the depletion conditions. Subsequently, we fabricate triblock biphasic colloids with controlled aspect ratios to achieve regioselective bonding. Without any surface treatment, these biphasic colloids assemble into various colloidal superstructures and superlattices featuring optimized pole-to-pole or center-to-center interactions. Additionally, we observe polymorphic crystallization, quantify the abundancy of each form using algorithms we developed, and investigate the crystallization process in real time. We demonstrate selective control of attractive interactions between specific regions on an anisotropic colloid with no need of site-specific surface functionalization, leading to a general method for achieving colloidal structures with yet unforeseen arrangements and properties.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Cacao pod transcriptome profiling of seven genotypes identifies features associated with post-penetration resistance to Phytophthora palmivora

Abstract The oomycete Phytophthora palmivora infects the fruit of cacao trees ( Theobroma cacao ) causing black pod rot and reducing yields. Cacao genotypes vary in their resistance levels to P. palmivora , yet our understanding of how cacao fruit respond to the pathogen at the molecular level during disease establishment is limited. To address this issue, disease development and RNA-Seq studies were conducted on pods of seven cacao genotypes (ICS1, WFT, Gu133, Spa9, CCN51, Sca6 and Pound7) to better understand their reactions to the post-penetration stage of P. palmivora infection. The pod tissue- P. palmivora pathogen assay resulted in the genotypes being classified as susceptible (ICS1, WFT, Gu133 and Spa9) or resistant (CCN51, Sca6 and Pound7). The number of differentially expressed genes (DEGs) ranged from 1625 to 6957 depending on genotype. A custom gene correlation approach identified 34 correlation groups. De novo motif analysis was conducted on upstream promoter sequences of differentially expressed genes, identifying 76 novel motifs, 31 of which were over-represented in the upstream sequences of correlation groups and associated with gene ontology terms related to oxidative stress response, defense against fungal pathogens, general metabolism and cell function. Genes in one correlation group (Group 6) were strongly induced in all genotypes and enriched in genes annotated with defense-responsive terms. Expression pattern profiling revealed that genes in Group 6 were induced to higher levels in the resistant genotypes. An additional analysis allowed the identification of 17 candidate cis -regulatory modules likely to be involved in cacao defense against P. palmivora . This study is a comprehensive exploration of the cacao pod transcriptional response to P. palmivora spread after infection. We identified cacao genes, promoter motifs, and promoter motif combinations associated with post-penetration resistance to P. palmivora in cacao pods and provide this information as a resource to support future and ongoing efforts to breed P. palmivora -resistant cacao.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Van der Waals heterostructures

The integration of dissimilar materials into heterostructures has become a powerful tool for engineering interfaces and electronic structure. The advent of two-dimensional (2D) materials brought unprecedented opportunities for novel heterostructures in the form of van der Waals stacks, laterally stitched 2D layers, and more complex layered and 3D architectures. This Primer provides an overview of state-of-the-art methodologies for producing such van der Waals heterostructures, focusing on the two fundamentally different strategies, top-down deterministic assembly and bottom-up synthesis. For both approaches, successful techniques, advantages, and limitations are discussed. As important as the fabrication itself is the characterization of the resulting engineered materials, for which a range of analysis techniques covering structure, composition, and emerging functionality are highlighted. Examples of the properties of artificial van der Waals structures include optoelectronics and plasmonics, twistronics, and unique functionality arising from the generalization of van der Waals assembly from 2D- to 3D-crystalline components. Lastly, current issues of reproducibility, limitations, and opportunities for future breakthroughs in terms of enhanced homogeneity, interfacial purity, feature control, and ultimately orders of magnitude increased complexity of van der Waals heterostructures are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Re-evaluation of the TSL for Yttrium Hydride

Yttrium hydride (YH x ) is of interest as a high-temperature moderator material in advanced nuclear reactor systems because of its superior ability to retain hydrogen at elevated temperatures. Thermal neutron scattering laws (TSL) for hydrogen bound in yttrium hydride (H-YH 2 ) and yttrium bound in yttrium hydride (Y-YH 2 ) were previously evaluated by Naval Nuclear Laboratory using the ab initio approach and released in ENDF/B-VIII.0. In that work, density functional theory, incorporating the generalized gradient approximation (GGA) for the exchange-correlation energy, was used to simulate the face-centered cubic structure of YH 2 and calculate the interatomic Hellmann-Feynman forces for a 2×2×2 supercell containing 96 atoms. Lattice dynamics calculations using PHONON were used to determine the phonon density of states. The calculated phonon density of states for H and Y in YH 2 were then used to prepare H-YH 2 and Y-YH 2 TSL evaluations, in the incoherent approximation, using the LEAPR module of NJOY. In addition, elastic scattering was assumed to be incoherent for both H and Y. While the incoherent elastic scattering approximation is appropriate for H-YH 2 , it introduces an undesirable approximation for Y-YH 2 . In this work, we re-evaluate the TSL for Y-YH 2 using FLASSH (Full Law Analysis Scattering System Hub). Y-YH 2 is evaluated using the FLASSH generalized coherent elastic scattering capability in order to capture the Bragg peaks associated with the YH 2 crystal structure which were neglected in the prior NJOY-based evaluation due to limitations in LEAPR. An experimental approach to validate the Y-YH 2 TSL using neutron transmission measurements is discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Filtering, averaging, and scale dependency in homogeneous variable density turbulence

We investigate relationships between statistics obtained from filtering and from ensemble or Reynolds-averaging turbulence flow fields as a function of length scale. Generalized central moments in the filtering approach are expressed as inner products of generalized fluctuating quantities, q ' ( ξ , x ) = q ( ξ ) - q ¯ ( x ) , representing fluctuations of a field q ( ξ ) , at any point ξ, with respect to its filtered value at x. For positive-definite filter kernels, these expressions provide a scale-resolving framework, with statistics and realizability conditions at any length scale. In the small-scale limit, scale-resolving statistics become zero. In the large-scale limit, scale-resolving statistics and realizability conditions are the same as in the Reynolds-averaged description. Using direct numerical simulations (DNS) of homogeneous variable density turbulence, we diagnose Reynolds stresses, T i j , resolved kinetic energy, kr, turbulent mass-flux velocity, a i , and density-specific volume covariance, b, defined in the scale-resolving framework. These variables, and terms in their governing equations, vary smoothly between zero and their Reynolds-averaged definitions at the small and large scale limits, respectively. At intermediate scales, the governing equations exhibit interactions between terms that are not active in the Reynolds-averaged limit. For example, in the Reynolds-averaged limit, b follows a decaying process driven by a destruction term; at intermediate length scales, it is a balance between production, redistribution, destruction, and transport, where b grows as the density spectrum develops and then decays when mixing becomes strong enough. This work supports the notion of a generalized, length-scale adaptive model that converges to DNS at high resolutions and to Reynolds-averaged statistics at coarse resolutions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Machine learning for impurity charge-state transition levels in semiconductors from elemental properties using multi-fidelity datasets

Quantifying charge-state transition energy levels of impurities in semiconductors is critical to understanding and engineering their optoelectronic properties for applications ranging from solar photovoltaics to infrared lasers. While these transition levels can be measured and calculated accurately, such efforts are time-consuming and more rapid prediction methods would be beneficial. Here, we significantly reduce the time typically required to predict impurity transition levels using multi-fidelity datasets and a machine learning approach employing features based on elemental properties and impurity positions. We use transition levels obtained from low-fidelity (i.e., local-density approximation or generalized gradient approximation) density functional theory (DFT) calculations, corrected using a recently proposed modified band alignment scheme, which well-approximates transition levels from high-fidelity DFT (i.e., hybrid HSE06). Further, the model fit to the large multi-fidelity database shows improved accuracy compared to the models trained on the more limited high-fidelity values. Crucially, in our approach, when using the multi-fidelity data, high-fidelity values are not required for model training, significantly reducing the computational cost required for training the model. Our machine learning model of transition levels has a root mean squared (mean absolute) error of 0.36 (0.27) eV vs high-fidelity hybrid functional values when averaged over 14 semiconductor systems from the II–VI and III–V families. As a guide for use on other systems, we assessed the model on simulated data to show the expected accuracy level as a function of bandgap for new materials of interest. Finally, we use the model to predict a complete space of impurity charge-state transition levels in all zinc blende III–V and II–VI systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗