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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Theoretical understanding of photon spectroscopies in correlated materials in and out of equilibrium

Photon-based spectroscopies have had a significant impact on both fundamental science and applications by providing an efficient approach to investigate the microscopic physics of materials. Together with the development of synchrotron X-ray techniques, theoretical understanding of the spectroscopies themselves and the underlying physics that they reveal has progressed through advances in numerical methods and scientific computing. In this Review, we provide an overview of theories for angle-resolved photoemission spectroscopy and resonant inelastic X-ray scattering applied to quantum materials. First, we discuss methods for studying equilibrium spectroscopies, including first-principles approaches, numerical many-body methods and a few analytical advances. Second, we assess the recent development of ultrafast techniques for out-of-equilibrium spectroscopies, from characterizing equilibrium properties to generating transient or metastable states, mainly from a theoretical point of view. Lastly, we identify the main challenges and provide an outlook for the future direction of the field.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Conservative high-order data transfer method on generalized polygonal meshes

A conservative data transfer (remap) between two meshes is an important step of arbitrary Lagrangian-Eulerian (ALE) hydrodynamics simulations. High-order numerical methods for ALE simulations require both high-order (curvilinear) meshes and high-order remap algorithms. Here we develop a conservative and bounds-preserving method for accurate remapping of discrete fields on generalized polygonal meshes with curvilinear edges. The properties of the proposed method are studied theoretically and numerically for various (smooth and non-smooth) mesh deformations and discrete fields that represent smooth and discontinuous functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Novel methods for the time-dependent Maxwell's equations and their applications

This dissertation investigates three different mathematical models based on the time-domain Maxwell's equations using three different numerical methods: a Yee scheme using a non-uniform grid, a nodal discontinuous Galerkin (nDG) method, and a newly developed discontinuous Galerkin method named the weak Galerkin (WG) method. The non-uniform Yee scheme is first applied to an electromagnetic metamaterial model. Stability and superconvergence error results are proved for the method, which are then confirmed through numerical results. Additionally, a numerical simulation of backwards wave propagation through a negative-index metamaterial is given using the presented method. Next, the nDG method is used to simulate signal propagation through a corrugated coaxial cable through the use of axisymmetric Maxwell's equations. Stability and error analysis are performed for the semi-discrete method, and are verified through numerical results. The nDG method is then used to simulate signal propagation through coaxial cables with a number of different corrugations. Finally, the WG method is developed for the standard time-domain Maxwell's equations. Similar to the other methods, stability and error analysis are performed on the method and are verified through a number of numerical experiments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

An oscillation free shock-capturing method for compressible van der Waals supercritical fluid flows

Numerical solutions of the Euler equations using real gas equations of state (EOS) often exhibit serious inaccuracies. The focus here is the van der Waals EOS and its variants (often used in supercritical fluid computations). The problems are not related to a lack of convexity of the EOS since the EOS are considered in their domain of convexity at any mesh point and at any time. The difficulties appear as soon as a density discontinuity is present with the rest of the fluid in mechanical equilibrium and typically result in spurious pressure and velocity oscillations. This is reminiscent of well-known pressure oscillations occurring with ideal gas mixtures when a mass fraction discontinuity is present, which can be interpreted as a discontinuity in the EOS parameters. We are concerned with pressure oscillations that appear just for a single fluid each time a density discontinuity is present. As a result, the combination of density in a nonlinear fashion in the EOS with diffusion by the numerical method results in violation of mechanical equilibrium conditions which are not easy to eliminate, even under grid refinement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Mathematical solutions in internal dose assessment: A comparison of Python-based differential equation solvers in biokinetic modeling

Abstract In biokinetic modeling systems employed for radiation protection, biological retention and excretion have been modeled as a series of discretized compartments representing the organs and tissues of the human body. Fractional retention and excretion in these organ and tissue systems have been mathematically governed by a series of coupled first-order ordinary differential equations (ODEs). The coupled ODE systems comprising the biokinetic models are usually stiff due to the severe difference between rapid and slow transfers between compartments. In this study, the capabilities of solving a complex coupled system of ODEs for biokinetic modeling were evaluated by comparing different Python programming language solvers and solving methods with the motivation of establishing a framework that enables multi-level analysis. The stability of the solvers was analyzed to select the best performers for solving the biokinetic problems. A Python-based linear algebraic method was also explored to examine how the numerical methods deviated from an analytical or semi-analytical method. Results demonstrated that customized implicit methods resulted in an enhanced stable solution for the inhaled 60 Co (Type M) and 131 I (Type F) exposure scenarios for the inhalation pathway of the International Commission on Radiological Protection (ICRP) Publication 130 Human Respiratory Tract Model (HRTM). The customized implementation of the Python-based implicit solvers resulted in approximately consistent solutions with the Python-based matrix exponential method ( expm ). The differences generally observed between the implicit solvers and expm are attributable to numerical precision and the order of numerical approximation of the numerical solvers. This study provides the first analysis of a list of Python ODE solvers and methods by comparing their usage for solving biokinetic models using the ICRP Publication 130 HRTM and provides a framework for the selection of the most appropriate ODE solvers and methods in Python language to implement for modeling the distribution of internal radioactivity.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2013

Laser thermoelastic generation in metals above the melt threshold

An approach is presented for calculating thermoelastic generation of ultrasound in a metal plate exposed to nanosecond pulsed laser heating, sufficient to cause melting but not ablation. Detailed consideration is given to the spatial and temporal profiles of the laser pulse, penetration of the laser beam into the sample, the appearance and subsequent growth and then contraction of the melt pool, and the time dependent thermal conduction in the melt and surrounding solid throughout. The excitation of the ultrasound takes place during and shortly after the laser pulse and occurs predominantly within the thermal diffusion length of a micron or so beneath the surface. It is shown how, because of this, the output of the thermal simulations can be expressed as axially symmetric transient radial and normal surface force distributions. The epicentral displacement response to these force distributions is obtained by two methods, the one based on the elastodynamic Green's functions for plate geometry determined by the Cagniard generalized ray method and the other using a finite element numerical method. The two approaches are in very close agreement. Numerical simulations are reported on the epicentral displacement response of a 3.12 mm thick tungsten plate irradiated with a 4 ns pulsed laser beam with Gaussian spatial profile, at intensities below and above the melt threshold.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Multi-scale calculation based on dual domain material point method combined with molecular dynamics

This dissertation combines the dual domain material point method (DDMP) with molecular dynamics (MD) in an attempt to create a multi-scale numerical method to simulate materials undergoing large deformations with high strain rates. In these types of problems, the material is often in a thermodynamically non-equilibrium state, and conventional constitutive relations are often not available. In this method, the closure quantities, such as stress, at each material point are calculated from a MD simulation of a group of atoms surrounding the material point. Rather than restricting the multi-scale simulation in a small spatial region, such as phase interfaces, or crack tips, this multi-scale method can be used to consider non-equilibrium thermodynamic e ects in a macroscopic domain. This method takes advantage that the material points only communicate with mesh nodes, not among themselves; therefore MD simulations for material points can be performed independently in parallel. First, using a one-dimensional shock problem as an example, the numerical properties of the original material point method (MPM), the generalized interpolation material point (GIMP) method, the convected particle domain interpolation (CPDI) method, and the DDMP method are investigated. Among these methods, only the DDMP method converges as the number of particles increases, but the large number of particles needed for convergence makes the method very expensive especially in our multi-scale method where we calculate stress in each material point using MD simulation. To improve DDMP, the sub-point method is introduced in this dissertation, which provides high quality numerical solutions with a very small number of particles. The multi-scale method based on DDMP with sub-points is successfully implemented for a one dimensional problem of shock wave propagation in a cerium crystal. The MD simulation to calculate stress in each material point is performed in GPU using CUDA to accelerate the computation. The numerical properties of the multiscale method are investigated as well as the results from this multi-scale calculation are compared of particles needed for convergence makes the method very expensive especially in our multi-scale method where we calculate stress in each material point using MD simulation. To improve DDMP, the sub-point method is introduced in this dissertation, which provides high quality numerical solutions with a very small number of particles. The multi-scale method based on DDMP with sub-points is successfully implemented for a one dimensional problem of shock wave propagation in a cerium crystal. The MD simulation to calculate stress in each material point is performed in GPU using CUDA to accelerate the computation. The numerical properties of the multiscale method are investigated as well as the results from this multi-scale calculation are compared with direct MD simulation results to demonstrate the feasibility of the method. Also, the multi-scale method is applied for a two dimensional problem of jet formation around copper notch under a strong impact.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Pulsed laser generation of ultrasound in a metal plate between the melting and ablation thresholds

The generation of ultrasound in a metal plate exposed to nanosecond pulsed laser heating, sufficient to cause melting but not ablation, is treated. Consideration is given to the spatial and temporal profiles of the laser pulse, penetration of the laser beam into the sample, the evolution of the melt pool, and thermal conduction in the melt and surrounding solid. The excitation of the ultrasound takes place over a few nanoseconds, and occurs predominantly within the thermal diffusion length of a micron or so beneath the surface. Because of this, the output of the thermal simulations can be represented as axially symmetric transient radial and normal surface force distributions. The epicentral displacement response at the opposite surface to these forces is obtained by two methods, the one based on the elastodynamic Green’s functions for plate geometry determined by the Cagniard generalized ray method, and the other using a finite element numerical method. The two approaches are in very close agreement. Numerical simulations are reported of the epicentral displacement response of a 3.12mm thick tungsten plate irradiated with a 4 ns pulsed laser beam with Gaussian spatial profile, at intensities below and above the melt threshold. Comparison is made between results obtained using available temperature dependent thermophysical data, and room temperature materials constants except near the melting point.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Dynamics of multiple viscoelastic carbon nanotube based nanocomposites with axial magnetic field

Nanocomposites and magnetic field effects on nanostructures have received great attention in recent years. A large amount of research work was focused on developing the proper theoretical framework for describing many physical effects appearing in structures on nanoscale level. Great step in this direction was successful application of nonlocal continuum field theory of Eringen. In the present paper, the free transverse vibration analysis is carried out for the system composed of multiple single walled carbon nanotubes (MSWCNT) embedded in a polymer matrix and under the influence of an axial magnetic field. Equivalent nonlocal model of MSWCNT is adopted as viscoelastically coupled multi-nanobeam system (MNBS) under the influence of longitudinal magnetic field. Governing equations of motion are derived using the Newton second low and nonlocal Rayleigh beam theory, which take into account small-scale effects, the effect of nanobeam angular acceleration, internal damping and Maxwell relation. Explicit expressions for complex natural frequency are derived based on the method of separation of variables and trigonometric method for the “Clamped-Chain” system. In addition, an analytical method is proposed in order to obtain asymptotic damped natural frequency and the critical damping ratio, which are independent of boundary conditions and a number of nanobeams in MNBS. The validity of obtained results is confirmed by comparing the results obtained for complex frequencies via trigonometric method with the results obtained by using numerical methods. The influence of the longitudinal magnetic field on the free vibration response of viscoelastically coupled MNBS is discussed in detail. In addition, numerical results are presented to point out the effects of the nonlocal parameter, internal damping, and parameters of viscoelastic medium on complex natural frequencies of the system. The results demonstrate the efficiency of the suggested methodology to find the closed form solutions for the free vibration response of multiple nanostructure systems under the influence of magnetic field.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Parallel three-dimensional simulations of quasi-static elastoplastic solids

Hypo-elastoplasticity is a flexible framework for modeling the mechanics of many hard materials under small elastic deformation and large plastic deformation. Under typical loading rates, most laboratory tests of these materials happen in the quasi-static limit, but there are few existing numerical methods tailor-made for this physical regime. Here, we extend to three dimensions a recent projection method for simulating quasi-static hypo-elastoplastic materials. The method is based on a mathematical correspondence to the incompressible Navier–Stokes equations, where the projection method of Chorin (1968) is an established numerical technique. We develop and utilize a three-dimensional parallel geometric multigrid solver employed to solve a linear system for the quasi-static projection. Our method is tested through simulation of three-dimensional shear band nucleation and growth, a precursor to failure in many materials. As an example system, we employ a physical model of a bulk metallic glass based on the shear transformation zone theory, but the method can be applied to any elastoplasticity model. We consider several examples of three-dimensional shear banding, and examine shear band formation in physically realistic materials with heterogeneous initial conditions under both simple shear deformation and boundary conditions inspired by friction welding.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Exponential time differencing methods with Chebyshev collocation for polymers confined by interacting surfaces

We present a fast and accurate numerical method for the self-consistent field theory calculations of confined polymer systems. It introduces an exponential time differencing method (ETDRK4) based on Chebyshev collocation, which exhibits fourth-order accuracy in temporal domain and spectral accuracy in spatial domain, to solve the modified diffusion equations. Similar to the approach proposed by Hur et al. [Macromolecules 45, 2905 (2012)], non-periodic boundary conditions are adopted to model the confining walls with or without preferential interactions with polymer species, avoiding the use of surface field terms and the mask technique in a conventional approach. The performance of ETDRK4 is examined in comparison with the operator splitting methods with either Fourier collocation or Chebyshev collocation. Numerical experiments show that our exponential time differencing method is more efficient than the operator splitting methods in high accuracy calculations. This method has been applied to diblock copolymers confined by two parallel flat surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

An Immersed Boundary method with divergence-free velocity interpolation and force spreading

The Immersed Boundary (IB) method is a mathematical framework for constructing robust numerical methods to study fluid–structure interaction in problems involving an elastic structure immersed in a viscous fluid. The IB formulation uses an Eulerian representation of the fluid and a Lagrangian representation of the structure. The Lagrangian and Eulerian frames are coupled by integral transforms with delta function kernels. The discretized IB equations use approximations to these transforms with regularized delta function kernels to interpolate the fluid velocity to the structure, and to spread structural forces to the fluid. It is well-known that the conventional IB method can suffer from poor volume conservation since the interpolated Lagrangian velocity field is not generally divergence-free, and so this can cause spurious volume changes. In practice, the lack of volume conservation is especially pronounced for cases where there are large pressure differences across thin structural boundaries. The aim of this paper is to greatly reduce the volume error of the IB method by introducing velocity-interpolation and force-spreading schemes with the properties that the interpolated velocity field in which the structure moves is at least $\mathscr{C}$ 1 and satisfies a continuous divergence-free condition, and that the force-spreading operator is the adjoint of the velocity-interpolation operator. We confirm through numerical experiments in two and three spatial dimensions that this new IB method is able to achieve substantial improvement in volume conservation compared to other existing IB methods, at the expense of a modest increase in the computational cost. Further, the new method provides smoother Lagrangian forces (tractions) than traditional IB methods. Finally, the method presented here is restricted to periodic computational domains. Its generalization to non-periodic domains is important future work.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Meshfree methods on manifolds for hydrodynamic flows on curved surfaces: A Generalized Moving Least-Squares (GMLS) approach

We utilize generalized moving least squares (GMLS) to develop meshfree techniques for discretizing hydrodynamic flow problems on manifolds. We use exterior calculus to formulate incompressible hydrodynamic equations in the Stokesian regime and handle the divergence-free constraints via a generalized vector potential. This provides less coordinate-centric descriptions and enables the development of efficient numerical methods and splitting schemes for the fourth-order governing equations in terms of a system of second-order elliptic operators. Using a Hodge decomposition, we develop methods for manifolds having spherical topology. We show the methods exhibit high-order convergence rates for solving hydrodynamic flows on curved surfaces. The methods also provide general high-order approximations for the metric, curvature, and other geometric quantities of the manifold and associated exterior calculus operators. The approaches also can be utilized to develop high-order solvers for other scalar-valued and vector-valued problems on manifolds.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

The coordinate transformation method for design of polarizers on HL-2A electron cyclotron resonance heating and current drive systems

Polarizers are widely used to change the polarization of millimeter waves on the electron cyclotron resonance heating and current drive (ECRH and CD) systems. A new method based on the coordinate transformation and the Fourier expansion (the so-called C-method) has been developed for design of polarizers on the HL-2A ECRH and CD systems. This method transforms the grating problem to an eigenvalue problem, making it easy and clear to understand and solve. The comparison between the C-method, the integral method, and the low power test results is presented. It indicates that the C-method can be considered as a rigorous numerical method for the design of polarizers. Finally, two polarizers were designed based on the C-method which can be used together to achieve almost arbitrary polarization.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Mutual information-assisted adaptive variational quantum eigensolver

Adaptive construction of ansatz circuits offers a promising route towards applicable variational quantum eigensolvers on near-term quantum hardware. Those algorithms aim to build up optimal circuits for a certain problem and ansatz circuits are adaptively constructed by selecting and adding entanglers from a predefined pool. In this work, we propose a way to construct entangler pools with reduced size by leveraging classical algorithms. Our method uses mutual information between the qubits in classically approximated ground state to rank and screen the entanglers. The density matrix renormalization group method is employed for classical precomputation in this work. We corroborate our method numerically on small molecules. Our numerical experiments show that a reduced entangler pool with a small portion of the original entangler pool can achieve same numerical accuracy. Here, we believe that our method paves a new way for adaptive construction of ansatz circuits for variational quantum algorithms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Self-learning quantum Monte Carlo method in interacting fermion systems

We present the self-learning Monte Carlo method is a powerful general-purpose numerical method recently introduced to simulate many-body systems. In this work, we extend it to an interacting fermion quantum system in the framework of the widely used determinant quantum Monte Carlo. This method can generally reduce the computational complexity and moreover can greatly suppress the autocorrelation time near a critical point. This enables us to simulate an interacting fermion system on a $100 × 100$ lattice even at the critical point and obtain critical exponents with high precision.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Equation of State and Thermometry of the 2D SU ( N ) Fermi-Hubbard Model

We characterize the equation of state (EoS) of the SU ( N > 2 ) Fermi-Hubbard Model (FHM) in a two-dimensional single-layer square optical lattice. We probe the density and the site occupation probabilities as functions of interaction strength and temperature for N = 3 , 4, and 6. Our measurements are used as a benchmark for state-of-the-art numerical methods including determinantal quantum Monte Carlo and numerical linked cluster expansion. By probing the density fluctuations, we compare temperatures determined in a model-independent way by fitting measurements to numerically calculated EoS results, making this a particularly interesting new step in the exploration and characterization of the SU ( N ) FHM. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Method of Moving Asymptotes Optimization Algorithm in Python

Python implementation of the Method of Moving Asymptotes optimization algorithm described in[Svanberg, K., The method of moving asymptotes- a new method for structural optimization. International journal for numerical methods in engineering, 1987. 24(2): p.359 (https://onlinelibrary.wiley.com/doi/abs/10.1002/nme.1620240207). Originally implemented in[GetDP](https://ieeexplore.ieee.org/stamp/stamp.jsp?arnumber=717799) [project](https://gitlab.onelab.info/getdp/getdp), although it has been deleted in their repository.

Salazar De Troya, Miguel↗