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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

Fabrication of Large-Area Metal-on-Carbon Catalytic Condensers for Programmable Catalysis

Catalytic condensers stabilize charge on either side of a high-k dielectric film to modulate the electronic states of a catalytic layer for the electronic control of surface reactions. Here, carbon sputtering provided for fast, large-scale fabrication of metal–carbon catalytic condensers required for industrial application. Carbon films were sputtered on HfO 2 dielectric/p-type Si with different thicknesses (1, 3, 6, and 10 nm), and the enhancement of conductance and capacitance of carbon films was observed upon increasing the carbon thickness following thermal treatment at 400 °C. After Pt deposition on the carbon films, the Pt catalytic condenser exhibited a high capacitance of ∼210 nF/cm 2 that was maintained at a frequency ∼1000 Hz, satisfying the requirement for a dynamic catalyst to implement catalytic resonance. Temperature-programmed desorption of carbon monoxide yielded CO desorption peaks that shifted in temperature with the varying potential applied to the condenser (−6 or +6 V), indicating a shift in the binding energy of carbon monoxide on the Pt condenser surface. A substantial increase in capacitance (∼2000 nF/cm 2 ) of the Pt-on-carbon devices was observed at elevated temperatures of 400 °C that can modulate ∼10% of charge per metal atom when 10 V potential was applied. A large catalytic condenser of 42 cm 2 area Pt/C/HfO 2 /Si exhibited a high capacitance of 9393 nF with a low leakage current/capacitive current ratio (<0.1), demonstrating the practicality and versatility of the facile, large-scale fabrication method for metal–carbon catalytic condensers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Techno-economic analysis of the impact of dynamic electricity prices on solar penetration in a smart grid environment with distributed energy storage

This study investigates the technical and economic feasibility of using high levels of solar energy penetration up to 400 MW into a smart grid system of 60,000 smart houses. A novel non-cooperative Stackelberg game is introduced that incorporates the profitability of the supply-side and helps in solving problems related to overgeneration and photovoltaic curtailment. The non-cooperative game is intended to find the optimal dynamic prices that would leverage distributed storage through the demand-side to stabilize the power grid operation. Ten cases are studied with five photovoltaic plant sizes and two battery designs. Here, a novel quantitative analysis of high levels of solar penetration as a percentage of the total electricity demand is introduced to evaluate the technical feasibility of the studied cases. To evaluate the economic viability of the proposed smart grid system, four metrics were used: the levelized cost of energy, the levelized cost of storage, the payback period, and the net present value. Two out of ten studied cases were concluded to be the most promising cases, one with a solar photovoltaic plant size of 200 MW and the other with 300 MW. The case with 300 MW solar plant is preferred as it paves the way for more solar energy deployment with a solar penetration percentage up to 67.78%. This case had a payback period of 10.72 years and a net present value of $\$51.44$ M for the solar plant and a payback period of 12.06 years and a net present value of $\$40.75$ M for the demand-side.

14 SOLAR ENERGY↗

Development of an improved MATLAB GUI for the prediction of coefficients of restitution, and integration into LMS.

In 2012, a Matlab GUI for the prediction of the coefficient of restitution was developed in order to enable the formulation of more accurate Finite Element Analysis (FEA) models of components. This report details the development of a new Rebound Dynamics GUI, and how it differs from the previously developed program. The new GUI includes several new features, such as source and citation documentation for the material database, as well as a multiple materials impact modeler for use with LMS Virtual.Lab Motion (LMS VLM), and a rigid body dynamics modeling software. The Rebound Dynamics GUI has been designed to work with LMS VLM to enable straightforward incorporation of velocity-dependent coefficients of restitution in rigid body dynamics simulations.

97 MATHEMATICS AND COMPUTING↗

A diagrammatic approach for automatically deriving analytical gradients of tensor hyper-contracted electronic structure methods

In this work, we introduce a diagrammatic approach to facilitate the automatic derivation of analytical nuclear gradients for tensor hyper-contraction (THC) based electronic structure methods. The automatically derived gradients are guaranteed to have the same scaling in terms of both operation count and memory footprint as the underlying energy calculations, and the computation of a gradient is roughly three times as costly as the underlying energy. The new diagrammatic approach enables the first cubic scaling implementation of nuclear derivatives for THC tensors fitted in molecular orbital basis (MO-THC). Furthermore, application of this new approach to THC-MP2 analytical gradients leads to an implementation, which is at least four times faster than the previously reported, manually derived implementation. Finally, we apply the new approach to the 14 tensor contraction patterns appearing in the supporting subspace formulation of multireference perturbation theory, laying the foundation for developments of analytical nuclear gradients and nonadiabatic coupling vectors for multi-state CASPT2.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Programmable self-assembly of diamond polymorphs from chromatic patchy particles

In this paper, we present a method of controlling polymorphism in self-assembly and apply it to the long-standing problem of assembly of a colloidal diamond. The latter is often viewed as the “holy grail” of the self-assembly field, due to the challenge that it presents as well as thanks to its potential as a step towards manufacturing of photonic band-gap materials. In our approach, we use a “chromatic” version of traditional building blocks, the so-called patchy particle. Namely, the individual patches that belong to the same particle in our model are distinguishable (“colored”) and their pairwise interactions are color dependent, which could be implemented with the help of DNA fictionalization. We propose a design procedure and verify it with the help of Brownian dynamics simulations. Not only are we able to “program” the self-assembly of a high-quality cubic diamond lattice, but a small modification of the coloring scheme also allows us to “reprogram” the system to assemble into the alternative polymorph, a hexagonal diamond.

36 MATERIALS SCIENCE↗

Balancing Power Absorption Against Structural Loads With Viscous Drag and Power-Takeoff Efficiency Considerations

The focus of this paper is to balance power absorption against structural loading for a novel fixed-bottom oscillating surge wave energy converter in both regular and irregular wave environments. The power-to-load ratio will be evaluated using pseudospectral control (PSC) to determine the optimum power-takeoff (PTO) torque based on a multiterm objective function. This paper extends the pseudospectral optimal control problem to not just maximize the time-averaged absorbed power but also include measures for the surge-foundation force and PTO torque in the optimization. The objective function may now potentially include three competing terms that the optimizer must balance. Separate weighting factors are attached to the surge-foundation force and PTO control torque that can be used to tune the optimizer performance to emphasize either power absorption or load shedding. To correct the pitch equation of motion, derived from linear hydrodynamic theory, a quadratic-viscous-drag torque has been included in the system dynamics; however, to continue the use of quadratic programming solvers, an iteratively obtained linearized drag coefficient was utilized that provided good accuracy in the predicted pitch motion. Furthermore, the analysis considers the use of a nonideal PTO unit to more accurately evaluate controller performance. The PTO efficiency is not directly included in the objective function but rather the weighting factors are utilized to limit the PTO torque amplitudes, thereby reducing the losses resulting from the bidirectional energy flow through a nonideal PTO. Furthermore, results from PSC show that shedding a portion of the available wave energy can lead to greater reductions in structural loads, peak-to-average power ratio, and reactive power requirement.

16 TIDAL AND WAVE POWER↗

Adaptive mitigation of time-varying quantum noise

Current quantum computers suffer from non-stationary noise channels with high error rates, which undermines their reliability and reproducibility. We propose a Bayesian inference based adaptive algorithm that can learn and mitigate quantum noise in response to changing channel conditions. Our study emphasizes the need for dynamic inference of critical channel parameters to improve program accuracy. We use the Dirichlet distribution to model the stochasticity of the Pauli channel. This allows us to perform Bayesian inference, which can improve the performance of probabilistic error cancellation (PEC) under time-varying noise. Our work demonstrates the importance of characterizing and mitigating temporal variations in quantum noise, which is crucial for developing more accurate and reliable quantum technologies. Our results demonstrate that Bayesian PEC can outperform non-adaptive approaches by a factor of 4.5x when measured using Hellinger distance from the ideal distribution.

Dasgupta, Samudra↗

MiniAero

MiniAero is an MPl+X proxy app for gas dynamics problems. MiniAero can be used as a representative limited gas dynamics application to assess future computer architectures and programming models

Howard, Micah↗

ISO_Fortran_binding_m v0.1.0

The Fortran programming language standard defines a broad feature set supporting the interoperability of Fortran programs with program written according to the C programming language standard. Among Fortran's C-interoperability features is a a C header file "ISO_Fortran_binding.h" This header file defines the interface to various C data structures and functions that C programs may use to access Fortran data entities. The ISO_Fortran_binding_m software defines a native Fortran module that presents an interface to these same data structures and functions. ISO_Fortran_bind_m thus enables Fortran programs to access and manipulate Fortran entities in ways that precisely mirror what C programs can do using ISO_Fortran_binding.h. ISO_Fortran_binding_m facilitates writing portable standard-conforming Fortran programs that emulate non-interoperable features, e.g., dynamic polymorphism, in a standard-conforming interoperable way similar but broader than what is demonstrated in Berkeley Lab's Caffeine software [1]. ISO_Fortran_binding_m also enables a Fortran programmer to extend Fortran's capabilities to emulate certain C functionality such as memory address arithmetic or computing C's "sizeof" function. [1] https://github.com/BerkeleyLab/caffeine/blob/213e3df1c319f0663306354414f352acda42a24f/src/caffeine/collective_subroutines/co_reduce_s.f90#L88 [2] https://github.com/BerkeleyLab/ISO_Fortran_binding_m/blob/0c585362bb4f2c72cf9049c800a7115b529ec533/src/iso_fortran_binding_m.F90#L196

Rouson, Damian↗

PyDislocDyn: A Python code for calculating dislocation drag and other crystal properties

PyDislocDyn is a suite of python programs designed to perform various calculations for dislocation dynamics in the continuum limit. In particular, one of its main purposes is to calculate dislocation drag from phonon wind. Additional features include the averaging of elastic constants for polycrystals, the calculation of the dislocation field including its limiting velocities, and the calculation of dislocation self-energy and line tension.

36 MATERIALS SCIENCE↗

Computation of the Seismic Stability of Earth Retaining Structures Final Report CRADA No. TSB-954-94

The purpose of this CRADA project was to evaluate the seismic stability of block retaining wall systems. Retaining wall systems are used extensively in private and commercial developments. This study was designed to develop and demonstrate a computer modeling technology to be used to predict the seismic stability of any block wall system design. The nonlinear finite element computer programs developed at LLNL and employed in the Computational Earthquake Initiative were utilized in this small business CRADA to analyze the seismic stability of the block retaining walls. The unique capability of the LLNL programs to rigorously model frictional contact in a dynamic analysis problem were used in a computer simulation of the dynamic interaction the block waiVsoil systems under seismic excitation.

58 GEOSCIENCES↗

Evaluation of a streaming readout solution for Jefferson Lab experiments

Jefferson Lab (JLab) operates the CEBAF accelerator that provides a high energy (up to 12 GeV) and high current (up to 150 µA) polarized electron beam for fixed target experiments. JLab's mission is to provide substantial progress in understanding the Quantum Chromo Dynamics (QCD), the current theory of the spectrum and the dynamics of hadronic matter. Given the broad scientific program a general-purpose detector, CLAS12, has been designed and constructed. Such a detector requires a sophisticated trigger and current experiments use an on-line FPGA-based system that relies upon custom firmware and electronics both of which are difficult reconfigure from one experiment to the next. To overcome these challenges transitioning to a streaming readout has been proposed since it would allow a more flexible, easier to debug, software trigger to be developed. To facilitate this JLab is gaining experience with streaming readout systems and is actively working to design and test a streaming data acquisition architecture. Significant work has already been done to make existing front-end electronics compatible with operation in streaming mode. Software-wise, much work remains to be done but an existing framework, TriDAS, which was developed for underwater neutrino telescopes can, in principle, be used with the existing JLab hardware. A test stand is already in place in the INDRA DAQ development lab at JLab. This paper will present the development of this TriDAS based test system and it?s operation in-beam using parts of the CLAS12 detector to evaluate streaming readout for a large general purpose detector.

Battaglieri, Marco↗

Decomposition of Nonlinear Dynamical Networks via Comparison Systems

In analysis and control of large-scale nonlinear dynamical systems, a distributed approach is often an attractive option due to its computational tractability and usually low communication requirements. Success of the distributed control design relies on the separability of the network into weakly interacting subsystems such that minimal information exchange between subsystems is sufficient to achieve satisfactory control performance. While distributed analysis and control design for dynamical network have been well studied, decomposition of nonlinear networks into weakly interacting subsystems has not received as much attention. In this article we propose a vector Lyapunov functions based approach to quantify the energy-flow in a dynamical network via a model of a comparison system. Introducing a notion of power and energy flow in a dynamical network, we use sum-of-squares programming tools to partition polynomial networks into weakly interacting subsystems. Examples are provided to illustrate the proposed method of decomposition.

Maruf, Abdullah Al↗

MiniAero

MiniAero is an MPl+X proxy app for gas dynamics problems. MiniAero can be used as a representative limited gas dynamics application to assess future computer architectures and programming models

Ken Franko, Micah Howard↗

Short Range Correlations and Few Body Precision Measurements

This talk will discuss the exciting experimental program studying short range correlations and few body dynamics at Jefferson Lab in ?=3 nuclei. Quasi-elastic electron scattering on these light nuclei have readily calculable ground states but can already exhibit complex nuclear behavior including nucleon-nucleon (NN) short range correlations (SRCs). 3H and 3He, being mirror nuclei, exploit the maximum available isospin asymmetry and can be compared directly with ab initio calculations. This talk will summarize the recent Hall A 3H and 3He results. The first measurement of SRC nucleons in 3He using the CLAS detector from Hall B and identifying lead neutrons in ?? pairs at high missing momentum will be shown. These fascinating results will be extended in an approved experiment using the CLAS12 detector to measure high-statistics and absolute cross sections on 2H, 3He, and 3H with a wide range of kinematical coverage. This talk will discuss the recent and proposed measurements and their implications on nuclear models for few body nuclear dynamics and short range structure.

Szumila-Vance, Holly↗

Evaluation of Thermal Scattering Law for U 3 Si 2 Using Temperature-Dependent Phonon Density of States

The thermal scattering law for uranium silicide, a candidate material for high-density nuclear fuel, was evaluated from the temperature-dependent phonon density of states obtained using the quasi-harmonic approximation. For uranium silicide model systems of various volumes near the equilibrium volume, Hellmann-Feynman forces were calculated by performing ab initio lattice dynamics simulations based on density functional theory. Subsequently, the quasi-harmonic approximation was applied by interpolating the results of the harmonic approximation for each volume system. As a sensitivity test, the phonon density of states was calculated for the structures with temperature-dependent volumes at 298 K and 1000 K, obtained by the quasi-harmonic approximation, and the corresponding thermal neutron scattering cross section was evaluated. The temperature-dependent volume and heat capacity of uranium silicide obtained by the quasi-harmonic approximation showed reasonable agreement with experimental data while lattice thermal expansion showed deviation from experimental observations. Thermal scattering cross sections evaluated from 0 K and temperature-dependent phonon density of states exhibited differences of up to 4.1% at 1000 K. This study examines the impact of temperature on the thermal scattering law, employing ab initio lattice dynamics simulations through the quasi-harmonic approximation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Interactive Visualization of Complex Seismic Data and Models Using Bokeh

Visualizing multidimensional data and models becomes more challenging as the volume and resolution of seismic data and models increase. But thanks to the development of powerful and accessible computer systems, a model web browser can be used to visualize complex scientific data and models dynamically. In this paper, we present four examples of seismic model visualization using an open-source Python package Bokeh. One example is a visualization of a surface-wave dispersion data set, another presents a view of three-component seismograms, and two illustrate methods to explore a 3D seismic-velocity model. Unlike other 3D visualization packages, our visualization approach has a minimum requirement on users and is relatively easy to develop, provided you have reasonable programming skills. Finally, utilizing familiar web browsing interfaces, the dynamic tools provide us an effective and efficient approach to explore large data sets and models.

58 GEOSCIENCES↗

Gaussian processes meet NeuralODEs: a Bayesian framework for learning the dynamics of partially observed systems from scarce and noisy data

We present a machine learning framework (GP-NODE) for Bayesian model discovery from partial, noisy and irregular observations of nonlinear dynamical systems. The proposed method takes advantage of differentiable programming to propagate gradient information through ordinary differential equation solvers and perform Bayesian inference with respect to unknown model parameters using Hamiltonian Monte Carlo sampling and Gaussian Process priors over the observed system states. This allows us to exploit temporal correlations in the observed data, and efficiently infer posterior distributions over plausible models with quantified uncertainty. The use of the Finnish Horseshoe as a sparsity-promoting prior for free model parameters also enables the discovery of parsimonious representations for the latent dynamics. A series of numerical studies is presented to demonstrate the effectiveness of the proposed GP-NODE method including predator–prey systems, systems biology and a 50-dimensional human motion dynamical system. This article is part of the theme issue ‘Data-driven prediction in dynamical systems’.

Science & Technology - Other Topics↗