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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 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Noiseless Vlasov–Poisson simulations with linearly transformed particles

We introduce a deterministic discrete-particle simulation approach, the Linearly-Transformed Particle-In-Cell (LTPIC) method, that employs linear deformations of the particles to reduce the noise traditionally associated with particle schemes. Formally, transforming the particles is justified by local first order expansions of the characteristic flow in phase space. In practice the method amounts of using deformation matrices within the particle shape functions; these matrices are updated via local evaluations of the forward numerical flow. Because it is necessary to periodically remap the particles on a regular grid to avoid excessively deforming their shapes, the method can be seen as a development of Denavit's Forward Semi-Lagrangian (FSL) scheme (Denavit, 1972 [8]). However, it has recently been established (Campos Pinto, 2012 [20]) that the underlying Linearly-Transformed Particle scheme converges for abstract transport problems, with no need to remap the particles; deforming the particles can thus be seen as a way to significantly lower the remapping frequency needed in the FSL schemes, and hence the associated numerical diffusion. To couple the method with electrostatic field solvers, two specific charge deposition schemes are examined, and their performance compared with that of the standard deposition method. Finally, numerical 1d1v simulations involving benchmark test cases and halo formation in an initially mismatched thermal sheet beam demonstrate some advantages of our LTPIC scheme over the classical PIC and FSL methods. Benchmarked test cases also indicate that, for numerical choices involving similar computational effort, the LTPIC method is capable of accuracy comparable to or exceeding that of state-of-the-art, high-resolution Vlasov schemes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Electrostatic and aerodynamic forced vibrations of a thin flexible electrode: Quasi-periodic vs. chaotic oscillations

In this paper, transverse vibrations of an electrostatically actuated thin flexible cantilever perturbed by low-speed air flow are studied using both experiments and numerical modeling. In the experiments, the dynamic characteristics of the cantilever are studied by supplying a DC voltage with an AC component for electrostatic forcing and a constant uniform air flow around the cantilever system for aerodynamic forcing. A range of control parameters leading to stable vibrations are established using a dimensionless operating parameter that is the ratio of the induced and the free stream velocities. Numerical results are validated with experimental data. Assuming the amplitude of vibrations are small, then a non-linear dynamic Euler-Bernoulli beam equation with viscous damping and gravitational effects is used to model the equation of motion. Aerodynamic forcing is modelled as a temporally sinusoidal and uniform force acting perpendicular to the beam length. The forcing amplitude is found to be proportional to the square of the air flow velocity. Numerical results strongly agree with the experiments predicting accurate vibration amplitude, displacement frequency, and quasi-periodic displacement of the cantilever tip.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Selection of software for mechanical engineering undergraduates

A major problem with the undergraduate mechanical course is the limited exposure of students to software packages coupled with the long learning curve on the existing software packages. This work proposes the use of appropriate software packages for the entire mechanical engineering curriculum to ensure students get sufficient exposure real life design problems. A variety of software packages are highlighted as being suitable for undergraduate work in mechanical engineering, e.g. simultaneous non-linear equations; uncertainty analysis; 3-D modeling software with the FEA; analysis tools for the solution of problems in thermodynamics, fluid mechanics, mechanical system design, and solid mechanics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Sparsity-Independent Lyapunov Exponent in the Sachdev-Ye-Kitaev Model

The saturation of a recently proposed universal bound on the Lyapunov exponent has been conjectured to signal the existence of a gravity dual. This saturation occurs in the low-temperature limit of the dense Sachdev-Ye-Kitaev (SYK) model, N Majorana fermions with q body ( q > 2 ) infinite-range interactions. We calculate certain out-of-time-order correlators (OTOCs) for N ≤ 64 fermions for a highly sparse SYK model and find no significant dependence of the Lyapunov exponent on sparsity up to near the percolation limit where the Hamiltonian breaks up into blocks. This provides strong support to the saturation of the Lyapunov exponent in the low-temperature limit of the sparse SYK. A key ingredient to reaching N = 64 is the development of a novel quantum spin model simulation library that implements highly optimized matrix-free Krylov subspace methods on graphical processing units. This leads to a significantly lower simulation time as well as vastly reduced memory usage over previous approaches, while using modest computational resources. Strong sparsity-driven statistical fluctuations require both the use of a much larger number of disorder realizations with respect to the dense limit and a careful finite size scaling analysis. The saturation of the bound in the sparse SYK points to the existence of a gravity analog that would enlarge substantially the number of field theories with this feature. Published by the American Physical Society 2024

Physics↗
DOE OSTI2021

Gutzwiller hybrid quantum-classical computing approach for correlated materials

Rapid progress in noisy intermediate-scale quantum (NISQ) computing technology has led to the development of novel resource-efficient hybrid quantum-classical algorithms, such as the variational quantum eigensolver (VQE), that can address open challenges in quantum chemistry, physics, and material science. Proof-of-principle quantum chemistry simulations for small molecules have been demonstrated on NISQ devices. While several approaches have been theoretically proposed for correlated materials, NISQ simulations of interacting periodic models on current quantum devices have not yet been demonstrated. Here, we develop a hybrid quantum-classical simulation framework for correlated electron systems based on the Gutzwiller variational embedding approach. We implement this framework on Rigetti quantum processing units (QPUs) and apply it to the periodic Anderson model, which describes a correlated heavy electron band hybridizing with noninteracting conduction electrons. Our simulation results quantitatively reproduce the known ground state quantum phase diagram including metallic, Kondo and Mott insulating phases. This is the first fully self-consistent hybrid quantum-classical simulation of an infinite correlated lattice model executed on QPUs, demonstrating that the Gutzwiller hybrid quantum-classical embedding framework is a powerful approach to simulate correlated materials on NISQ hardware. This benchmark study also puts forth a concrete pathway towards practical quantum advantage on NISQ devices.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Nanoheterostructures optimization and characteristics improvement for devices based on them

The AlInGaN and AlGaInP nanoheterostructures design has been optimized by computer simulation in order to use them in optoelectronics. The possibility of improving the performance characteristics of LEDs by 20% is analyzed. The results are presented in the form of current–voltage (I–V) characteristics, dependence of the internal quantum efficiency on the quantum wells quantity, and spectral characteristics. The influence of the In atoms nonuniform distribution in the quantum-well region is determined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Density functional based methods for light harvesting molecules

The goal of the proposal was to computationally study the photoinduced charge transfer excited states of organic molecules. The systems of interest are the large organic supramolecules that have potential for photovoltaic applications. The simulation of the charge transfer excited states in large supramolecular assemblies require quantum mechanical methods that can be applied to systems with hundreds of atoms. Through this project we have implemented a perturbative delta-self-consistent field method that can easily describe the charge transfer excited states with regular density functionals without range separation. The cost of the calculations of an excited state is similar to that of the ground state. The method also allows for calculation of the energy gradients of the excited state. The developed method was applied to study a number of different supramolecular systems containing hundreds of atoms with excellent agreement with experiment. The absorption characteristics and the influence of density functional approximations were also examined. These led to several studies on the variety of organic electron donor and acceptor molecules. Apart from these developments through this project we also improved the code capabilities by implementing new meta-GGA functionals. This was a major step since the code is purely density functional and earlier the functional capabilities were limited only to generalized gradient approximations. A total of 23 peer-reviewed publications in top chemical physics journals resulted from this grant.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Dissipative ground state preparation in ab initio electronic structure theory

Dissipative engineering is a powerful tool for quantum state preparation, and has drawn significant attention in quantum algorithms and quantum many-body physics in recent years. In this work, we introduce a novel approach using the Lindblad dynamics to efficiently prepare the ground state for general ab initio electronic structure problems on quantum computers, without variational parameters. These problems often involve Hamiltonians that lack geometric locality or sparsity structures, which we address by proposing two generic types of jump operators for the Lindblad dynamics. Type-I jump operators break the particle number symmetry and should be simulated in the Fock space. Type-II jump operators preserves the particle number symmetry and can be simulated more efficiently in the full configuration interaction space. For both types of jump operators, we prove that in a simplified Hartree-Fock framework, the spectral gap of our Lindbladian is lower bounded by a universal constant. For physical observables such as energy and reduced density matrices, the convergence rate of our Lindblad dynamics with Type-I jump operators remains universal, while the convergence rate with Type-II jump operators only depends on coarse grained information such as the number of orbitals and the number of electrons. To validate our approach, we employ a Monte Carlo trajectory-based algorithm for simulating the Lindblad dynamics for full ab initio Hamiltonians, demonstrating its effectiveness on molecular systems amenable to exact wavefunction treatment.

Quantum chemistry↗
DOE OSTI2014

Iterative reconstruction using a Monte Carlo based system transfer matrix for dedicated breast positron emission tomography

To maximize sensitivity, it is desirable that ring Positron Emission Tomography (PET) systems dedicated for imaging the breast have a small bore. Unfortunately, due to parallax error this causes substantial degradation in spatial resolution for objects near the periphery of the breast. In this work, a framework for computing and incorporating an accurate system matrix into iterative reconstruction is presented in an effort to reduce spatial resolution degradation towards the periphery of the breast. The GATE Monte Carlo Simulation software was utilized to accurately model the system matrix for a breast PET system. A strategy for increasing the count statistics in the system matrix computation and for reducing the system element storage space was used by calculating only a subset of matrix elements and then estimating the rest of the elements by using the geometric symmetry of the cylindrical scanner. To implement this strategy, polar voxel basis functions were used to represent the object, resulting in a block-circulant system matrix. Simulation studies using a breast PET scanner model with ring geometry demonstrated improved contrast at 45% reduced noise level and 1.5 to 3 times resolution performance improvement when compared to MLEM reconstruction using a simple line-integral model. The GATE based system matrix reconstruction technique promises to improve resolution and noise performance and reduce image distortion at FOV periphery compared to line-integral based system matrix reconstruction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Simulation of energy absorption spectrum in NaI crystal detector for multiple gamma energy using Monte Carlo method

The spectrum of gamma energy absorption in the NaI crystal (scintillation detector) is the interaction result of gamma photon with NaI crystal, and it’s associated with the photon gamma energy incoming to the detector. Through a simulation approach, we can perform an early observation of gamma energy absorption spectrum in a scintillator crystal detector (NaI) before the experiment conducted. In this paper, we present a simulation model result of gamma energy absorption spectrum for energy 100-700 keV (i.e. 297 keV, 400 keV and 662 keV). This simulation developed based on the concept of photon beam point source distribution and photon cross section interaction with the Monte Carlo method. Our computational code has been successfully predicting the multiple energy peaks absorption spectrum, which derived from multiple photon energy sources.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

POD/DEIM reduced-order strategies for efficient four dimensional variational data assimilation

This work studies reduced order modeling (ROM) approaches to speed up the solution of variational data assimilation problems with large scale nonlinear dynamical models. It is shown that a key requirement for a successful reduced order solution is that reduced order Karush–Kuhn–Tucker conditions accurately represent their full order counterparts. In particular, accurate reduced order approximations are needed for the forward and adjoint dynamical models, as well as for the reduced gradient. New strategies to construct reduced order based are developed for proper orthogonal decomposition (POD) ROM data assimilation using both Galerkin and Petrov–Galerkin projections. For the first time POD, tensorial POD, and discrete empirical interpolation method (DEIM) are employed to develop reduced data assimilation systems for a geophysical flow model, namely, the two dimensional shallow water equations. Numerical experiments confirm the theoretical framework for Galerkin projection. In the case of Petrov–Galerkin projection, stabilization strategies must be considered for the reduced order models. The new reduced order shallow water data assimilation system provides analyses similar to those produced by the full resolution data assimilation system in one tenth of the computational time.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Quadratic formula for determining the drop size in pressure-atomized sprays with and without swirl

We use a theoretical framework based on the integral form of the conservation equations, along with a heuristic model of the viscous dissipation, to find a closed-form solution to the liquid atomization problem. The energy balance for the spray renders to a quadratic formula for the drop size as a function, primarily of the liquid velocity. The Sauter mean diameter found using the quadratic formula shows good agreements and physical trends, when compared with experimental observations. This approach is shown to be applicable toward specifying initial drop size in computational fluid dynamics of spray flows.

42 ENGINEERING↗
DOE OSTI2021

Impacts of noise and structure on quantum information encoded in a quantum memory

As larger, higher-quality quantum devices are built and demonstrated in quantum information applications, such as quantum computation and quantum communication, the need for high-quality quantum memories to store quantum states becomes ever more pressing. Future quantum devices likely will use a variety of physical hardware, some being used primarily for processing of quantum information and others for storage. Here we study the correlation of the structure of quantum information with physical noise models of various possible quantum memory implementations. Through numerical simulation of different noise models and approximate analytical formulas applied to a variety of interesting quantum states, we provide comparisons between quantum hardware with different structure, including both qubit- and qudit-based quantum memories. Our findings point to simple, experimentally relevant formulas for the relative lifetimes of quantum information in different quantum memories and have relevance to the design of hybrid quantum devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Quantum dynamical investigation of the simplest Criegee intermediate CH{sub 2}OO and its O–O photodissociation channels

The singlet electronic potential energy surfaces for the simplest Criegee intermediate CH{sub 2}OO are computed over a two-dimensional reduced subspace of coordinates, and utilized to simulate the photo-initiated dynamics on the S{sub 2} (B) state leading to dissociation on multiple coupled excited electronic states. The adiabatic electronic potentials are evaluated using dynamically weighted state-averaged complete active space self-consistent field theory. Quasi-diabatic states are constructed from the adiabatic states by maximizing the charge separation between the states. The dissociation dynamics are then simulated on the diabatically coupled excited electronic states. The B ← X electronic transition with large oscillator strength was used to initiate dynamics on the S{sub 2} (B) excited singlet state. Diabatic coupling of the B state with other dissociative singlet states results in about 5% of the population evolving to the lowest spin-allowed asymptote, generating H{sub 2}CO (X {sup 1}A{sub 1}) and O ({sup 1}D) fragments. The remaining ∼95% of the population remains on repulsive B state and dissociates to H{sub 2}CO (a {sup 3}A″) and O ({sup 3}P) products associated with a higher asymptotic limit. Due to the dissociative nature of the B state, the simulated electronic absorption spectrum is found to be broad and devoid of any vibrational structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

New Flexible Channels for Room Temperature Tunneling Field Effect Transistors

Tunneling field effect transistors (TFETs) have been proposed to overcome the fundamental issues of Si based transistors, such as short channel effect, finite leakage current, and high contact resistance. Unfortunately, most if not all TFETs are operational only at cryogenic temperatures. Here we report that iron (Fe) quantum dots functionalized boron nitride nanotubes (QDs-BNNTs) can be used as the flexible tunneling channels of TFETs at room temperatures. The electrical insulating BNNTs are used as the one-dimensional (1D) substrates to confine the uniform formation of Fe QDs on their surface as the flexible tunneling channel. Consistent semiconductor-like transport behaviors under various bending conditions are detected by scanning tunneling spectroscopy in a transmission electron microscopy system (insitu STM-TEM). Ultimately, as suggested by computer simulation, the uniform distribution of Fe QDs enable an averaging effect on the possible electron tunneling pathways, which is responsible for the consistent transport properties that are not sensitive to bending.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Particle in cell simulation of a radiofrequency plasma jet expanding in vacuum

The effect of a pressure gradient (∼133 Pa–0.133 Pa) on electron and ion energy distributions in a radiofrequency (rf at 13.56 MHz) argon plasma jet is studied using a 1D-3v Particle In Cell (PIC) simulation. The PIC domain is three times that of the 0.018 m long plasma cavity and the total simulation time is 1 ms. Ion heating and acceleration up to a drift velocity about 2000 m s{sup −1} are measured along the jet's main expansion axis. Elastic and charge exchange ion-neutral collisions histograms computed at equilibrium during 0.74 ms show that charge exchange collisions act as the main neutral heating mechanism.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

A computational approach for hypersonic nonequilibrium radiation utilizing space partition algorithm and Gauss quadrature

An efficient computational capability for nonequilibrium radiation simulation via the ray tracing technique has been accomplished. The radiative rate equation is iteratively coupled with the aerodynamic conservation laws including nonequilibrium chemical and chemical–physical kinetic models. The spectral properties along tracing rays are determined by a space partition algorithm of the nearest neighbor search process, and the numerical accuracy is further enhanced by a local resolution refinement using the Gauss–Lobatto polynomial. The interdisciplinary governing equations are solved by an implicit delta formulation through the diminishing residual approach. The axisymmetric radiating flow fields over the reentry RAM-CII probe have been simulated and verified with flight data and previous solutions by traditional methods. A computational efficiency gain nearly forty times is realized over that of the existing simulation procedures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗