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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

First-principle-based full-dispersion Monte Carlo simulation of the anisotropic phonon transport in the wurtzite GaN thin film

In this study, we developed a first-principle-based full-dispersion Monte Carlo simulation method to study the anisotropic phonon transport in wurtzite GaN thin film. The input data of thermal properties in MC simulations were calculated based on the first-principle method. The anisotropy of thermal conductivity in bulk wurtzite GaN is found to be strengthened by isotopic scatterings and reduced temperature, and the anisotropy reaches 40.08% for natural bulk GaN at 100 K. With the GaN thin film thickness decreasing, the anisotropy of the out-of-plane thermal conductivity is heavily reduced due to both the ballistic transport and the less importance of the low-frequency phonons with anisotropic group velocities. On the contrary, it is observed that the in-plane thermal conductivity anisotropy of the GaN thin film is strengthened by reducing the film thickness. And the anisotropy reaches 35.63% when the natural GaN thin film thickness reduces to 50 nm at 300 K with the degree of specularity being zero. The anisotropy is also improved by increasing the surface roughness of the GaN thin film.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Rare transition event with self-consistent theory of large-amplitude collective motion

A numerical simulation method, based on Dang et al.’s self-consistent theory of large-amplitude collective motion, for rare transition events is presented. The method provides a one-dimensional pathway without knowledge of the final configuration, which includes a dynamical effect caused by not only a potential but also kinetic term. Although it is difficult to apply the molecular dynamics simulation to a narrow-gate potential, the method presented is applicable to the case. A toy model with a high-energy barrier and/or the narrow gate shows that while the Dang et al. treatment is unstable for a changing of model parameters, our method stable for it.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2003

A Reduced-Order Model for Efficient Simulation of Synthetic Jet Actuators

A new reduced-order model of multidimensional synthetic jet actuators that combines the accuracy and conservation properties of full numerical simulation methods with the efficiency of simplified zero-order models is proposed. The multidimensional actuator is simulated by solving the time-dependent compressible quasi-1-D Euler equations, while the diaphragm is modeled as a moving boundary. The governing equations are approximated with a fourth-order finite difference scheme on a moving mesh such that one of the mesh boundaries coincides with the diaphragm. The reduced-order model of the actuator has several advantages. In contrast to the 3-D models, this approach provides conservation of mass, momentum, and energy. Furthermore, the new method is computationally much more efficient than the multidimensional Navier-Stokes simulation of the actuator cavity flow, while providing practically the same accuracy in the exterior flowfield. The most distinctive feature of the present model is its ability to predict the resonance characteristics of synthetic jet actuators; this is not practical when using the 3-D models because of the computational cost involved. Numerical results demonstrating the accuracy of the new reduced-order model and its limitations are presented.

Yamaleev, Nail K.↗
DOE OSTI2016

Multiscale Modeling using Molecular Dynamics and Dual Domain Material Point Method

For problems involving large material deformation rate, the material deformation time scale can be shorter than the material takes to reach a thermodynamical equilibrium. For such problems, it is difficult to obtain a constitutive relation. History dependency become important because of thermodynamic non-equilibrium. Our goal is to build a multi-scale numerical method which can bypass the need for a constitutive relation. In conclusion, multi-scale simulation method is developed based on the dual domain material point (DDMP). Molecular dynamics (MD) simulation is performed to calculate stress. Since the communication among material points is not necessary, the computation can be done embarrassingly parallel in CPU-GPU platform.

36 MATERIALS SCIENCE↗
DOE OSTI2017

GPU accelerated Discrete Element Method (DEM) molecular dynamics for conservative, faceted particle simulations

Faceted shapes, such as polyhedra, are commonly found in systems of nanoscale, colloidal, and granular particles. Many interesting physical phenomena, like crystal nucleation and growth, vacancy motion, and glassy dynamics are challenging to model in these systems because they require detailed dynamical information at the individual particle level. Within the granular materials community the Discrete Element Method has been used extensively to model systems of anisotropic particles under gravity, with friction. We provide an implementation of this method intended for simulation of hard, faceted nanoparticles, with a conservative Weeks–Chandler–Andersen (WCA) interparticle potential, coupled to a thermodynamic ensemble. This method is a natural extension of classical molecular dynamics and enables rigorous thermodynamic calculations for faceted particles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Hybrid approaches for multiple-species stochastic reaction–diffusion models

Reaction–diffusion models are used to describe systems in fields as diverse as physics, chemistry, ecology and biology. The fundamental quantities in such models are individual entities such as atoms and molecules, bacteria, cells or animals, which move and/or react in a stochastic manner. If the number of entities is large, accounting for each individual is inefficient, and often partial differential equation (PDE) models are used in which the stochastic behaviour of individuals is replaced by a description of the averaged, or mean behaviour of the system. In some situations the number of individuals is large in certain regions and small in others. In such cases, a stochastic model may be inefficient in one region, and a PDE model inaccurate in another. To overcome this problem, we develop a scheme which couples a stochastic reaction–diffusion system in one part of the domain with its mean field analogue, i.e. a discretised PDE model, in the other part of the domain. The interface in between the two domains occupies exactly one lattice site and is chosen such that the mean field description is still accurate there. In this way errors due to the flux between the domains are small. Our scheme can account for multiple dynamic interfaces separating multiple stochastic and deterministic domains, and the coupling between the domains conserves the total number of particles. The method preserves stochastic features such as extinction not observable in the mean field description, and is significantly faster to simulate on a computer than the pure stochastic model. - Highlights: • A novel hybrid stochastic/deterministic reaction–diffusion simulation method is given. • Can massively speed up stochastic simulations while preserving stochastic effects. • Can handle multiple reacting species. • Can handle moving boundaries.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Monte Carlo characterization of the cosmic ray muon flux in shallow subsurface geological repositories intended for disposal of radioactive materials

Recent challenges in monitoring subsurface geological repositories intended for disposal of radioactive materials such as spent nuclear fuel call for new, innovative concepts that are facility independent, cost-effective, passive, and reliable. Once nuclear material is in place at these facilities, reverifying the inventory may no longer be feasible if continuity of knowledge is lost or unavailable to the inspectors. Using cosmic ray muons may present several potential advantages over conventional photon/neutron signatures, and their use in safeguards applications have only received attention in the past decade. However, there have been limited efforts to explore the integration of cosmic ray muons into repository safeguards and study potential gains, risks, and costs. This paper presents a Monte Carlo-based methodology to characterize the cosmic ray muon flux, including muon angular and energy differential distributions at depths representative of subsurface geological repositories. Since there have been limited measurements at these sites and a measurement made in one site is not always transferable to another site, the objective is to develop an efficient simulation method and useful parametrizations to provide a convenient tool for enabling muon simulations at any geological repository site. It is expected these results will provide a better understanding of how muons can be integrated into an existing geological repository safeguards framework.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

Communication: Dynamical and structural analyses of solid hydrogen under vapor pressure

Nuclear quantum effects play a dominant role in determining the phase diagram of H{sub 2}. With a recently developed quantum molecular dynamics simulation method, we examine dynamical and structural characters of solid H{sub 2} under vapor pressure, demonstrating the difference from liquid and high-pressure solid H{sub 2}. While stable hexagonal close-packed lattice structures are reproduced with reasonable lattice phonon frequencies, the most stable adjacent configuration exhibits a zigzag structure, in contrast with the T-shape liquid configuration. The periodic angular distributions of H{sub 2} molecules indicate that molecules are not a completely free rotor in the vapor-pressure solid reflecting asymmetric potentials from surrounding molecules on adjacent lattice sites. Discrete jumps of librational and H–H vibrational frequencies as well as H–H bond length caused by structural rearrangements under vapor pressure effectively discriminate the liquid and solid phases. The obtained dynamical and structural information of the vapor-pressure H{sub 2} solid will be useful in monitoring thermodynamic states of condensed hydrogens.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Hamiltonian simulation in Zeno subspaces

Here, we investigate the quantum Zeno effect as a framework for designing and analyzing quantum algorithms for Hamiltonian simulation. We show that frequent projective measurements of an ancilla qubit register can be used to simulate quantum dynamics on a target qubit register with a circuit complexity similar to randomized approaches. The classical sampling overhead in the latter approaches is traded for ancilla qubit overhead in Zeno-based approaches. A second-order Zeno sequence is developed to improve scaling and implementations through unitary kicks are discussed. We derive rigorous error bounds that allow for identifying the associated circuit complexities for the first- and second-order Zeno sequences. We show that the circuits over the combined register can be identified as a subroutine commonly used in post-Trotter Hamiltonian simulation methods. We build on this observation to reveal connections between different Hamiltonian simulation algorithms.

Hamiltonian simulation↗
DOE OSTI2025

Computational Power of Random Quantum Circuits in Arbitrary Geometries

Empirical evidence for a gap between the computational powers of classical and quantum computers has been provided by experiments that sample the output distributions of two-dimensional quantum circuits. Many attempts to close this gap have utilized classical simulations based on tensor network techniques, and their limitations shed light on the improvements to quantum hardware required to frustrate classical simulability. In particular, quantum computers having in excess of approximately 50 qubits are primarily vulnerable to classical simulation due to restrictions on their gate fidelity and their connectivity, the latter determining how many gates are required (and, therefore, how much infidelity is suffered) in generating highly entangled states. Here, we describe recent hardware upgrades to Quantinuum’s H2 quantum computer, enabling it to operate on up to 56 qubits with arbitrary connectivity and 99.843(5)% two-qubit gate fidelity. We define a class of circuits with random geometries that become hard to classically simulate in very low depth and implement them utilizing the flexible connectivity of H2. A careful analysis demonstrating the fast saturation of classical simulation complexity with depth indicates that H2 can yield data well beyond the reach of state-of-the art classical simulation methods at unprecedented fidelities. We find that the considerable difficulty of classically simulating H2 is likely limited only by qubit number, demonstrating the promise and scalability of the quantum charge-coupled device architecture as continued progress is made toward building larger machines. Published by the American Physical Society 2025

DeCross, M.↗
DOE OSTI2017

D–Q Impedance Based Stability Analysis and Parameter Design of Three-Phase Inverter-Based AC Power Systems

Small-signal stability is an important concern in three-phase inverter-based ac power systems. The impedance-based approach based on the generalized Nyquist stability criterion (GNC) can analyze the stability related with the medium and high-frequency modes of the systems. However,. the GNC involves the right-half-plane (RHP) pole calculation of return-ratio transfer function matrices, which cannot be avoided for stability analysis of complicated ac power systems. Therefore, it necessitates the detailed internal control information of the inverters, which is not normally available for commercial inverters. To address this issue, this paper introduces the component connection method (CCM) in the frequency domain for stability analysis in the synchronous d-q frame, by proposing a method of deriving the impedance matrix of the connection networks of inverter-based ac power systems. Demonstration on a two-area system and a microgrid shows that: The CCM-enabled approach can avoid the RHP pole calculation of return-ratio matrices and enables the stability analysis by using only the impedances of system components, which could be measured without the need for the internal information. A stability analysis method based on d-q impedances, the CCM, and the determinant-based GNC is also proposed to further simplify the analysis process. Inverter controller parameters can be designed as stability regions in parameter spaces, by repetitively applying the proposed stability analysis method. Simulation and experimental results verify the validity of the proposed stability analysis method and the parameter design approach.

42 ENGINEERING↗
DOE OSTI2015

Computational Design and Experimental Validation of New Thermal Barrier Systems

The focus of this project is on the development of a reliable and efficient ab initio based computational high temperature material design method which can be used to assist the Thermal Barrier Coating (TBC) bond-coat and top-coat design. Experimental evaluations on the new TBCs are conducted to confirm the new TBCs’ properties. Southern University is the subcontractor on this project with a focus on the computational simulation method development. We have performed ab initio density functional theory (DFT) method and molecular dynamics simulation on screening the top coats and bond coats for gas turbine thermal barrier coating design and validation applications. For experimental validations, our focus is on the hot corrosion performance of different TBC systems. For example, for one of the top coatings studied, we examined the thermal stability of TaZr 2.75 O 8 and confirmed it’s hot corrosion performance.

36 MATERIALS SCIENCE↗
NASA NTRS2005

New Algorithms for Estimating Spacecraft Position Using Scanning Techniques for Deep Space Network Antennas

As more and more nonlinear estimation techniques become available, our interest is in finding out what performance improvement, if any, they can provide for practical nonlinear problems that have been traditionally solved using linear methods. In this paper we examine the problem of estimating spacecraft position using conical scan (conscan) for NASA's Deep Space Network antennas. We show that for additive disturbances on antenna power measurement, the problem can be transformed into a linear one, and we present a general solution to this problem, with the least square solution reported in literature as a special case. We also show that for additive disturbances on antenna position, the problem is a truly nonlinear one, and we present two approximate solutions based on linearization and Unscented Transformation respectively, and one 'exact' solution based on Markov Chain Monte Carlo (MCMC) method. Simulations show that, with the amount of data collected in practice, linear methods perform almost the same as MCMC methods. It is only when we artificially reduce the amount of collected data and increase the level of noise that nonlinear methods show significantly better accuracy than that achieved by linear methods, at the expense of more computation.

Metropolis-Hastings (MH)↗
NASA NTRS2017

Near Real-Time Probabilistic Damage Diagnosis Using Surrogate Modeling and High Performance Computing

This work investigates novel approaches to probabilistic damage diagnosis that utilize surrogate modeling and high performance computing (HPC) to achieve substantial computational speedup. Motivated by Digital Twin, a structural health management (SHM) paradigm that integrates vehicle-specific characteristics with continual in-situ damage diagnosis and prognosis, the methods studied herein yield near real-time damage assessments that could enable monitoring of a vehicle's health while it is operating (i.e. online SHM). High-fidelity modeling and uncertainty quantification (UQ), both critical to Digital Twin, are incorporated using finite element method simulations and Bayesian inference, respectively. The crux of the proposed Bayesian diagnosis methods, however, is the reformulation of the numerical sampling algorithms (e.g. Markov chain Monte Carlo) used to generate the resulting probabilistic damage estimates. To this end, three distinct methods are demonstrated for rapid sampling that utilize surrogate modeling and exploit various degrees of parallelism for leveraging HPC. The accuracy and computational efficiency of the methods are compared on the problem of strain-based crack identification in thin plates. While each approach has inherent problem-specific strengths and weaknesses, all approaches are shown to provide accurate probabilistic damage diagnoses and several orders of magnitude computational speedup relative to a baseline Bayesian diagnosis implementation.

Warner, James E.↗
DOE OSTI2020

Development of Methods for In-line Monitoring of Yield Stress During the Transfer of Radioactive Waste - 20435

Radioactive waste slurries at the Savannah River Site (SRS) and Hanford often behave as non-Newtonian fluids with a yield stress. The yield stress increases the size of equipment needed to transport or mix these slurries and can increase the risk of process upsets. This property is often measured by collection of samples and transportation to a laboratory, which can increase the risk of personnel exposure and even change the rheology. In addition, slurry rheology has been observed to change with time. Real-time in-line monitoring (RTIM) of rheological properties of slurries can have substantial benefits to critical processes which are currently in operation or will be part of future plans in Department of Energy (DOE) complex processes. The need for an appropriate RTIM technology that can potentially minimize or eliminate numerous sampling operations was recently identified. This research at Florida International University focuses on addressing the need for a reliable RTIM technology at US Department of Energy sites. The objective of this work is to investigate and develop appropriate and reliable technologies that can perform accurate and easy measurements of yield stress with minimal changes to the flow conditions at US Department of Energy sites. Use of ultrasound in longitudinal and shear modes was considered as a method for monitoring of yield stress variations with no disturbance to the flow. Measurement of shear wave velocity (in shear mode) and monitoring of sound velocity variations with start of flow from rest (longitudinal mode) are the underlying principles. Measurement of pressure loss and liquid rise (due to static differential pressure) during flow of slurries were two other methods that were considered and investigated. In addition, analysis of stability depth of a penetrometer in slurry medium (penetrometer method) revealed a potential suitability. This paper presents efforts associated with investigation of different methods mentioned earlier for kaolin-water mixtures at different concentrations. Theoretical analysis showed that all methods under investigation were capable of monitoring yield stress in a desirable range of 0 to 70 pascal. A bench scale test setup was constructed for investigation of pressure loss and liquid rise methods. Simulants at different concentrations were created for initial testing campaigns. For ultrasonic testing, effects of yield stress on sound propagation speed in longitudinal and shear modes were investigated for simulants placed inside PVC pipes. Parameters such as simulant concentration and pipe diameter were varied to find optimal values. It was found that spacing (or medium thickness) of 1/8 inch or less was necessary to observe echoes with sufficient strength. In addition, a significant effect of yield stress on sound propagation velocity was observed. For the liquid rise method, kaolin-water simulant at 1.17 specific gravity was pumped through a 1/4 inch pipe and liquid height was measured in a vertical riser branching off a three-way connection. Static gauge pressure was varied within [0.3 to 1.1] psi range by increase of pumping pressure and flow. Results showed consistent yield stress data within 10% deviation from values reported by a rheometer. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

Exact stochastic unraveling of an optical coherence dynamics by cumulant expansion

A numerically exact Monte Carlo scheme for calculation of open quantum system dynamics is proposed and implemented. The method consists of a Monte Carlo summation of a perturbation expansion in terms of trajectories in Liouville phase-space with respect to the coupling between the excited states of the molecule. The trajectories are weighted by a complex decoherence factor based on the second-order cumulant expansion of the environmental evolution. The method can be used with an arbitrary environment characterized by a general correlation function and arbitrary coupling strength. It is formally exact for harmonic environments, and it can be used with arbitrary temperature. Time evolution of an optically excited Frenkel exciton dimer representing a molecular exciton interacting with a charge transfer state is calculated by the proposed method. We calculate the evolution of the optical coherence elements of the density matrix and linear absorption spectrum, and compare them with the predictions of standard simulation methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Lattice Boltzmann methods for multiphase flow and phase-change heat transfer

We report that over the past few decades, tremendous progress has been made in the development of particle-based discrete simulation methods versus the conventional continuum-based methods. In particular, the lattice Boltzmann (LB) method has evolved from a theoretical novelty to a ubiquitous, versatile and powerful computational methodology for both fundamental research and engineering applications. It is a kinetic-based mesoscopic approach that bridges the microscales and macroscales, which offers distinctive advantages in simulation fidelity and computational efficiency. Applications of the LB method are now found in a wide range of disciplines including physics, chemistry, materials, biomedicine and various branches of engineering. The present work provides a comprehensive review of the LB method for thermofluids and energy applications, focusing on multiphase flows, thermal flows and thermal multiphase flows with phase change. The review first covers the theoretical framework of the LB method, revealing certain inconsistencies and defects as well as common features of multiphase and thermal LB models. Recent developments in improving the thermodynamic and hydrodynamic consistency, reducing spurious currents, enhancing the numerical stability, etc., are highlighted. These efforts have put the LB method on a firmer theoretical foundation with enhanced LB models that can achieve larger liquid-gas density ratio, higher Reynolds number and flexible surface tension. Examples of applications are provided in fuel cells and batteries, droplet collision, boiling heat transfer and evaporation, and energy storage. Lastly, further developments and future prospect of the LB method are outlined for thermofluids and energy applications.

42 ENGINEERING↗