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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Resource-Efficient Chemistry on Quantum Computers with the Variational Quantum Eigensolver and The Double Unitary Coupled-Cluster approach

Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful consideration of resources describing the complex electron correlation effects. In modeling second-quantized problems, the biggest challenge confronted is that the number of qubits scales linearly with the size of molecular basis. This poses a significant limitation on the size of the basis sets and the number of correlated electrons included in quantum simulations of chemical processes. To address this issue and to enable more realistic simulations on NISQ computers, we employ the double unitary coupled-cluster (DUCC) method to effectively downfold correlation effects into the reduced-size orbital space, commonly referred to as the active space. Using downfolding techniques, we demonstrate that properly constructed effective Hamiltonians can capture the effect of the whole orbital space in small-size active spaces. Combining the downfolding pre-processing technique with the Variational Quantum Eigensolver, we solve for the ground-state energy of H2 and Li2 in the cc-pVTZ basis using the DUCC-reduced active spaces. We compare these results to full configuration-interaction and high-level coupled-cluster reference calculations.

quantum computing, variational quantum solver, cou↗
DOE OSTI2022

Methodology to determine the coupling of continental clouds with surface and boundary layer height under cloudy conditions from lidar and meteorological data

Abstract. The states of coupling between clouds and surface or boundary layer have been investigated much more extensively for marine stratocumulus clouds than for continental low clouds, partly due to more complex thermodynamic structures over land. A manifestation is a lack of robust remote sensing methods to identify coupled and decoupled clouds over land. Following the idea for determining cloud coupling over the ocean, we have generalized the concept of coupling and decoupling to low clouds over land, based on potential temperature profiles. Furthermore, by using ample measurements from lidar and a suite of surface meteorological instruments at the U.S. Department of Energy's Atmospheric Radiation Measurement Program's Southern Great Plains site from 1998 to 2019, we have developed a method to simultaneously retrieve the planetary boundary layer (PBL) height (PBLH) and coupled states under cloudy conditions during the daytime. The new lidar-based method relies on the PBLH, the lifted condensation level, and the cloud base to diagnose the cloud coupling. The coupled states derived from this method are highly consistent with those derived from radiosondes. Retrieving the PBLH under cloudy conditions, which has been a persistent problem in lidar remote sensing, is resolved in this study. Our method can lead to high-quality retrievals of the PBLH under cloudy conditions and the determination of cloud coupling states. With the new method, we find that coupled clouds are sensitive to changes in the PBL with a strong diurnal cycle, whereas decoupled clouds and the PBL are weakly related. Since coupled and decoupled clouds have distinct features, our new method offers an advanced tool to separately investigate them in climate systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

High Throughput Source-less Plasma Deposition of Structured Silicon Anodes for Lithium-Ion Batteries

Amprius developed a manufacturing solution for silicon nanowire anode that relies on an inexpensive, high throughput, and high gas precursor utilization plasma deposition method that uses the anode foils as electrodes for plasma generation. The capacitively couple plasma (CCP) method is used in semiconductor and photovoltaic industry and Amprius modified existing high throughput equipment to use anode foils and to deposit amorphous silicon. The equipment was installed ahead of the program at Amprius site. The rest of the tasks included foil handling and process development. The equipment passed site acceptance tests (SAT) and the process parameter mapping was completed, indicating that the target process window limits produce output materials at the rate and with yield and specifications that meet the manufacturing target criteria. Amprius has hired supporting personnel to optimize processes and run the equipment. A parallel task verified the baseline performance of the silicon anode material, to be used as reference for the new manufacturing method.

25 ENERGY STORAGE↗
DOE OSTI2020

Thermodynamics of spin-orbit-coupled bosons in two dimensions from the complex Langevin method

We investigate the thermal properties of interacting spin-orbit-coupled bosons with contact interactions in two spatial dimensions. To that end, we implement the complex Langevin method, motivated by the appearance of a sign problem, on a square lattice with periodic boundary conditions. We calculate the density equation of state nonperturbatively in a range of spin-orbit couplings and chemical potentials. In this work, our results show that mean-field solutions tend to underestimate the average density, especially for stronger values of the spin-orbit coupling. Additionally, the finite nature of the simulation volume induces the formation of pseudocondensates. These have been observed to be destroyed by the spin-orbit interactions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Massively Parallel Capability in Sierra/SD for Simulation Vibration with Piezoelectrics

Sierra/SD is an engineering structural dynamics code that provides Sandia and other customers a tool to model structural and acoustic physics on large complex physical systems using massively parallel processing. This report provides a detailed overview on Sierra/SD’s most recent physics package: coupled electro-mechanical physics. This capability uses the finite element method to model coupled electro-mechanical physics exhibited by piezoelectric materials. This report provides an applications overview, theory overview, and verification examples demonstrating the electro-mechanical physics modeling capabilities of Sierra/SD.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Numerical Modeling of a Two-Stage Ocean Current Turbine

The Equinox Ocean Turbines (EQOT) current energy converter has a unique design with power generation in two small-diameter turbines attached to the tips of a large-diameter passive rotor. This configuration offers some key advantages for capturing ocean currents. With no centrally placed generator, almost no reaction torque is required at the nacelle of the main large-diameter rotor, and the small-diameter tip turbine generators operate at a higher speed and lower torque. The physics that determine the performance and loads on the turbine are also unique. The interactions of the flow field between the two stages and the general architecture of the system cannot be captured with traditional mid-fidelity modeling tools. For design iterations and large sets of load cases, it is important to have mid-fidelity models that can capture the important phenomenon with enough accuracy to identify global trends. This work uses a limited set of high-fidelity computational fluid dynamics (CFD) simulations to help inform the selection of and construction of a custom mid-fidelity model. Mid-fidelity modeling approaches were verified by comparing key turbine performance quantities to those found with the CFD model. Hydrodynamic interactions of the two-stage rotor were identified through high-fidelity CFD modeling. This highlighted the impact of the main rotor tip vortex and wake on the secondary rotor apparent inflow. This results in a relative flow rotation and sharp deficit, that change the optimal secondary rotor rotation speed and adds unsteadiness to the blade loading respectively. Multiple mid-fidelity approaches were evaluated for their ability to capture these effects. A simple approximation of the combined-stage performance based on single-stage BEM provides a reasonable rough prediction, especially near the peak TSR values, with some larger discrepancy at higher TSRs. Predicting the combined-stage performance based on single-stage CFD data improves this prediction across the TSR range. Although the combined-stage modeling in OLAF was not successful in this stage of the project, it showed promise as a mid-fidelity method, assuming the parameters can be tuned to account for the significant differences in time and length scales between the main and secondary rotors. This may be addressed through code changes in future work. A significant finding from the OLAF work was the agreement between the vortex core radius values found independently via a parameter space search and via CFD. The technique of using single-stage secondary rotor BEM, with a custom inflow taken from single-stage main rotor CFD or OLAF, provides an efficient method to capture one-way coupled flow interactions. This method provided generally good predictions of the impact of the flow rotation on the secondary rotor but struggled to accurately predict the peaks of the unsteady load progression. Future work could include some superposition of a tuned main rotor trailing edge viscous wake into the custom inflow to better predict this interaction.

16 TIDAL AND WAVE POWER↗
DOE OSTI2022

Battery energy storage control systems and methods for a grid tie inverter coupled to a photovoltaic system

A distributed control system uses a central controller in Internet communication with a local controller to manage grid tie attachment with a battery to form an integrated battery energy storage system (BESS). The BESS is capable of charging or discharging the battery, as well as correcting grid phase with volt amp reactive (VAR) leading or lagging operation modes. Examples shown include simple BESS charging and discharging, BESS integrated with renewable energy sources (here photovoltaic), and direct current fast charge (DCFC) connections with an electric vehicle.

Gadh, Rajit↗
DOE OSTI2022

Methods and systems for J-coupled nuclear magnetic resonance

A nuclear magnetic resonance (NMR) system is configured to detect combinatorial signatures stemming from homonuclear and heteronuclear J-couplings. The system comprises a pre-polarization system, a detector, and NMR electronics, wherein the detector includes an NMR magnet with a magnetic field of strength between 300 mT and 10 μT.

Williams, Robert F.↗
DOE OSTI2020

Improved analysis of arabinoxylan-bound hydroxycinnamate conjugates in grass cell walls

Background: Arabinoxylan in grass cell walls is acylated to varying extents by ferulate and p-coumarate at the 5-hydroxy position of arabinosyl residues branching off the xylan backbone. Some of these hydroxycinnamate units may then become involved in cell wall radical coupling reactions, resulting in ether and other linkages amongst themselves or to monolignols or oligolignols, thereby crosslinking arabinoxylan chains with each other and/or with lignin polymers. This crosslinking is assumed to increase the strength of the cell wall, and impedes the utilization of grass biomass in natural and industrial processes. A method for quantifying the degree of acylation in various grass tissues is, therefore, essential. We sought to reduce the incidence of hydroxycinnamate ester hydrolysis in our recently introduced method by utilizing more anhydrous conditions. Results: The improved methanolysis method minimizes the undesirable ester-cleavage of arabinose from ferulate and p-coumarate esters, and from diferulate dehydrodimers, and produces more methanolysis vs. hydrolysis of xylan-arabinosides, improving the yields of the desired feruloylated and p-coumaroylated methyl arabinosides and their diferulate analogs. Free ferulate and p-coumarate produced by ester-cleavage were reduced by 78% and 68%, respectively, and 21% and 39% more feruloyl and p-coumaroyl methyl arabinosides were detected in the more anhydrous method. The new protocol resulted in an estimated 56% less combined diferulate isomers in which only one acylated arabinosyl unit remained, and 170% more combined diferulate isomers conjugated to two arabinosyl units. Conclusions: Overall, the new protocol for mild acidolysis of grass cell walls is both recovering more ferulate- and p-coumarate-arabinose conjugates from the arabinoxylan and cleaving less of them down to free ferulic acid, p-coumaric acid, and dehydrodiferulates with just one arabinosyl ester. This cleaner method, especially when coupled with the orthogonal method for measuring monolignol hydroxycinnamate conjugates that have been incorporated into lignin, provides an enhanced tool to measure the extent of crosslinking in grass arabinoxylan chains, assisting in identification of useful grasses for biomass applications.

09 BIOMASS FUELS↗
DOE OSTI2022

Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods

We examine the role of self-interaction errors (SIE) removal on the evaluation of magnetic exchange coupling constants. In particular we analyze the effect of scaling down the self-interaction-correction (SIC) for three non-empirical density functional approximations (DFAs) namely, the local spin density approximation, the Perdew-Burke-Ernzerhof generalized gradient approximation, and recent SCAN family of meta-GGA functionals. To this end, we employ three one-electron SIC methods: Perdew-Zunger [Perdew, J. P.; Zunger, A. Phys. Rev. B, 1981, 23, 5048] SIC, the orbitalwise scaled SIC method [Vydrov, O. A. et al., J. Chem. Phys. 2006, 124, 094108], and the recent local scaling method [Zope, R. R. et al., J. Chem. Phys. 2019, 151, 214108]. We compute the magnetic exchange coupling constants using the spin projection and non projection approaches for sets of molecules composed of dinuclear and polynuclear H-He models, organic radical molecules, and chlorocuprate, and compare these results against accurate theories and experiment. Our results show that for the systems that mainly consist of single electron regions, PZSIC performs well but for more complex organic systems and the chlorcuprates, an overcorrecting tendency of PZSIC combined with the DFAs utilized in this work is more pronounced, and in such cases LSIC with kinetic energy density ratio performs better than PZSIC. Furthermore, analysis of the results in terms of SIC corrections to the density and to the total energy shows that both density and energy correction are required to obtain an improved prediction of magnetic exchange couplings.

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

Bridging Equipment Reliability Data and Robust Decisions in a Plant Operation Context

In order to reduce operation and maintenance (O&M) costs, nuclear power plants (NPPs) are moving from corrective and periodic maintenance to predictive maintenance strategies. Such transition requires changes on the data that needs to be retrieved and on the type of decision processes to be employed. Advanced monitoring and data analysis technologies are essential to support predictive strategies. They can in fact provide precise information about health of a component, track its degradation trends, and provide information of its expected failure time. With such information, maintenance operations for a component can be performed right before its expected failure time. This dynamic context of O&M operations requires new methods to analyze data, propagate component health information from the component to the system level, and optimize plant resources. In this respect, the risk informed asset management (RIAM) project has been tasked to develop and test this new class of methods into a risk analytics toolset. This toolset consists of data analytics tools coupled with reliability methods designed to manage plant assets and performances in a predictive maintenance context. This report shows the latest improvements on such development and the initial testing of our methods on the three main research areas that the RIAM project is focusing on. These areas are the following: equipment reliability data analytics, system reliability modeling, and plant resources optimization methods. We show how the methods developed in these areas can support predictive maintenance strategies by: 1) analyzing equipment reliability data (either in numeric and textual form), 2) assessing component and system health through an innovative margin-based reliability approach, and 3) identifying the most critical components and set optimal maintenance schedule based on plant economic and operational constraints.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Multi-scale Coupled Processes Modeling of Fractures as Porous, Interfacial and Granular Systems from Rock Images with the Numerical Manifold Method

Abstract The greatest challenges of rigorously modeling coupled hydro-mechanical processes in fractured rocks at different scales are associated with computational geometry. In addition, selections of continuous or discontinuous models, physical laws, and coupling priorities at different scales based on different geometric features determine the applicability of a numerical model for a certain type of problem. In this study, we present our multi-scale modeling capabilities that have been developed based on the numerical manifold method for analyzing coupled hydro-mechanical processes in fractured rocks. Based on their geometric features, the fractures are modeled as continua—finite-thickness porous zones, and discontinua—discontinuous interfaces and microscale asperities and granular systems. Different governing equations, physical laws, coupling priorities, and approaches for addressing fracture intersections and shearing are then applied to describe these. We applied these models to simulate coupled processes in fractured rocks using realistic geometry obtained from rock images at different scales. We first calculated shearing of a single fracture with different models and demonstrated the impacts of asperities on shearing. We then applied the continuous and discontinuous models to simulate a network of rough fractures, demonstrating that contact dynamics contribute significantly to the geometric, multi-physical evolution of systems where rough fractures are not mineral filled. For a discrete fracture network, our coupled processes modeling demonstrates that shearing of the discrete fractures can have a major impact on stress and pore pressure distribution. Lastly, we applied the discontinuous granular model to simulate evolution of a complex granular system with a deformation band, demonstrating that the deformation band can dominate contact dynamics, the structural and the stress evolution of the granular system.

58 GEOSCIENCES↗
DOE OSTI2025

A Particle-in-cell Method for Plasmas with A Generalized Momentum Formulation, Part III: A family of Gauge Conserving Methods

In this paper, we introduce a new family of spatially co-located field solvers for particle-in-cell applications which evolve the potential formulation of Maxwell’s equations under the Lorenz gauge. Our recent work [2] introduced the concept of time-consistency, which connects charge conservation to the preservation of the gauge at the semi-discrete level. It will be shown that there exists a large family of time discretizations which satisfy this property. Additionally, it will be further shown that for large classes of time marching methods, the satisfaction of the gauge condition automatically implies the satisfaction of Gauss’s law for electricity, with the potential formulation ensuring that that Gauss’s law for magnetism is satisfied by definition. We focus on popular time marching methods including centered differences, backward differences, and diagonally-implicit Runge-Kutta methods, which are coupled to a spectral discretization in space. We demonstrate the theory by testing the methods on a relativistic Weibel instability and a drifting cloud of electrons.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Conservation laws in coupled cluster dynamics at finite temperature

We extend the finite-temperature Keldysh non-equilibrium coupled cluster theory (Keldysh-CC) [A. F. White and G. K.-L. Chan, J. Chem. Theory Comput. 15, 6137–6253 (2019)] to include a time-dependent orbital basis. When chosen to minimize the action, such a basis restores local and global conservation laws (Ehrenfest’s theorem) for all one-particle properties while remaining energy conserving for time independent Hamiltonians. We present the time-dependent Keldysh orbital-optimized coupled cluster doubles method in analogy with the formalism for zero-temperature dynamics, extended to finite temperatures through the time-dependent action on the Keldysh contour. To demonstrate the conservation property and understand the numerical performance of the method, we apply it to several problems of nonequilibrium finite-temperature dynamics: a 1D Hubbard model with a time-dependent Peierls phase, laser driving of molecular H2, driven dynamics in warm-dense silicon, and transport in the single impurity Anderson model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Efficient general method for numerically modeling laser pulse propagation, overlap, and lifetime effects in amplifiers

An efficient numerical time-dependent general method is developed to address incoherent pulse overlap and lifetime effects in laser amplifiers. The alternating propagation-population laser energetics method (APPLE) has been validated against a semi-discrete coupled rate equation numerical method (SDRE) and analytic formalisms in bounding cases. APPLE is based on decoupled rates applied to a time-dependent framework where both space-time-dependent populations and pulse energetics are consistently updated in each time step. A significant advantage of APPLE lies in its conceptual simplicity, ease of implementation, and relatively small computational cost. SDRE tracks the populations through coupled rates and uses the method of lines to discretize the hyperbolic partial differential transport equations allowing for use of ordinary differential equation solvers. With reasonably sized mesh, we report both energetic and power pulse shape relative differences on the order of one percent between the models over a large range of initial conditions.

47 OTHER INSTRUMENTATION↗