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DOE OSTI2021

Efficacy of the radial pair potential approximation for molecular dynamics simulations of dense plasmas

Macroscopic simulations of dense plasmas rely on detailed microscopic information that can be computationally expensive and is difficult to verify experimentally. In this work, we delineate the accuracy boundary between microscale simulation methods by comparing Kohn–Sham density functional theory molecular dynamics (KS-MD) and radial pair potential molecular dynamics (RPP-MD) for a range of elements, temperature, and density. By extracting the optimal RPP from KS-MD data using force matching, we constrain its functional form and dismiss classes of potentials that assume a constant power law for small interparticle distances. Our results show excellent agreement between RPP-MD and KS-MD for multiple metrics of accuracy at temperatures of only a few electron volts. The use of RPPs offers orders of magnitude decrease in computational cost and indicates that three-body potentials are not required beyond temperatures of a few eV. Due to its efficiency, the validated RPP-MD provides an avenue for reducing errors due to finite-size effects that can be on the order of ∼20%.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1987

Interactive color display of 3-D engineering analysis results

A general approach to three-dimensional postprocessing of engineering analyses is presented. The approach is versatile and may handle the results from a wide range of engineering analysis methods which involve the discretization of continua. To facilitate the understanding of complex three-dimensional numerical models, advanced interactive color postprocessing techniques are introduced. Finite element, finite difference, and boundary element models are evaluated with the prototype postprocessor. The existing color graphics program (POSTPRO3D) was ported to a high-resolution device. Interactive graphic tools were implemented to facilitate qualitative mesh evaluation from a single analysis. A postprocessing environment was design for workstation technology.

Abel, John F.↗

NASA NTRS1997

Computational Study of Electron-Molecule Collisions Related to Low-Temperature Plasmas

Computational study of electron-molecule collisions not only complements experimental measurements, but can also be used to investigate processes not readily accessible experimentally. A number of ab initio computational methods are available for these types of calculations. Here we describe a recently developed technique, the finite element Z-matrix method, Analogous to the R-matrix, method, it partitions the space into regions and employs real matrix elements. However, unlike the implementation of the R-matrix method commonly used in atomic and molecular physics, the Z-matrix method is fully variational. In the present implementation, a mixed basis of finite elements and Gaussians is used to represent the continuum electron, thus offering full flexibility without imposing fixed boundary conditions. Numerical examples include the electron-impact dissociation of N2 via the metastable A3Su+ state, a process which may be important in the lower thermosphere, and the dissociation of the CF radical, a process of interest to plasma etching. To understand the dissociation pathways, large scale quantum chemical calculations have been carried out for all target states which dissociate to the lowest five limits in the case of N2, and to the lowest two limits in the case of CF. For N2, the structural calculations clearly show the preference for predissociation if the initial state is the ground X1 Sg+ state, but direct dissociation appears to be preferable if the initial state is the A3Su+ state. Multi-configuration SCF target functions are used in the collisional calculation.

Huo, Winifred M.↗

NASA NTRS2008

Integrated Force Method for Indeterminate Structures

Two methods of solving indeterminate structural-mechanics problems have been developed as products of research on the theory of strain compatibility. In these methods, stresses are considered to be the primary unknowns (in contrast to strains and displacements being considered as the primary unknowns in some prior methods). One of these methods, denoted the integrated force method (IFM), makes it possible to compute stresses, strains, and displacements with high fidelity by use of modest finite-element models that entail relatively small amounts of computation. The other method, denoted the completed Beltrami Mitchell formulation (CBMF), enables direct determination of stresses in an elastic continuum with general boundary conditions, without the need to first calculate displacements as in traditional methods. The equilibrium equation, the compatibility condition, and the material law are the three fundamental concepts of the theory of structures. For almost 150 years, it has been commonly supposed that the theory is complete. However, until now, the understanding of the compatibility condition remained incomplete, and the compatibility condition was confused with the continuity condition. Furthermore, the compatibility condition as applied to structures in its previous incomplete form was inconsistent with the strain formulation in elasticity.

Hopkins, Dale A.↗

DOE OSTI2025

Grain boundary segregation in BCC vanadium-based alloys: Quantum-accurate computed segregation spectra and targeted experimental validations

Grain boundaries are critically important to the material performance of fusion reactor materials such as vanadium, particularly mechanical properties and irradiation resistance. A key challenge to the design and control of grain boundaries in vanadium alloys is the lack of quantitative data on grain boundary segregation. In this study, we combine computational and experimental methods to address this gap. Furthermore, using a machine learning-accelerated quantum mechanics/molecular mechanics approach, we calculated the segregation spectra for 28 transition metal elements in polycrystalline vanadium, and validated these predictions experimentally for a subset of solutes that sample a range of segregation behavior, specifically zirconium, titanium, and tungsten, using analytical transmission electron microscopy. Furthermore, the agreement between experiment and theory highlights the predictive capability of our approach. Critically, this work provides a comprehensive database of quantum-accurate solute segregation enthalpies in vanadium, enabling the development of advanced alloys for fusion reactors applications.

Fusion materials↗

DOE OSTI2024

Two-Fluid and Discrete Element Modeling of a Parallel Plate Fluidized Bed Heat Exchanger for Concentrating Solar Power

A novel high-temperature particle solar receiver is developed using a light trapping planar cavity configuration. As particles fall through the cavity, the concentrated solar radiation warms the boundaries of the receiver and in turn heats the particles. Particles flow through the system, forming a fluidized bed at the lower section, leaving the system from the bottom at a constant flowrate. Air is introduced to the system as the fluidizing medium to improve particle heat transfer and mixing. A laboratory scale cavity receiver is built by collaborators at the Colorado School of Mines and their data are used for model validation. In this experimental setup, near IR quartz lamp is used to provide flux to the vertical wall of the heat exchanger. The system is modeled using the discrete element method and a continuum two-fluid method. The computational model matches the experimental system size and the particle size distribution is assumed monodisperse. A new continuum conduction model that accounts for the effects of solid concentration is implemented, and the heat flux boundary condition matches the experimental setup. Radiative heat transfer is estimated using a widely used correlation during the post-processing step to determine an overall heat transfer coefficient. The model is validated against testing data and achieves less than 30% discrepancy and a heat transfer coefficient greater than 1000 W/m2 K.

concentrating solar power↗

DOE OSTI2023

Using the Stix finite element RF code to investigate operation optimization of the ICRF antenna on Alcator C-Mod

Abstract As the Ion Cyclotron Radio Frequency range (ICRF) heating becomes more favorable in fusion devices, the urgency of predicting and mitigating impurity generation that arises from it becomes more pressing. In the ICRF regime, rectified Radio Frequency (RF) sheaths are known to form at antenna and material edges that influence negative effects like sputtering and a decrease in heating efficiency. Methods to mitigate the formation of these RF sheaths through RF image currents cancellation have been experimentally studied. A power-phasing scan done on Alcator C-Mod in which the amount of power on the two inner straps ( P in ) versus the total 4 straps ( P tot ) was varied showed a minimization of enhanced potentials between P in / P tot ∼ 0.7–0.9 while impurities were minimized for P in / P tot ∼ 0.5–0.8. New capabilities in the realm of representing the RF sheath numerically now allow for these experiments to be simulated. Given the size of the sheath relative to the scale of the device, it can be approximated as a Boundary Condition (BC). A new parallelized cold-plasma wave equation solver called Stix implements a non-linear sheath impedance model BC formulated by Myra et al (2015 Phys. Plasmas 22 062507) through the method of finite elements using the MFEM library [ http://mfem.org ]. It is seen that Stix shows qualitative agreement with the measured C-Mod enhanced potentials.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1990

Effects of grain size and grain boundary on critical current density of high T(sub c) superconducting oxides

By means of adding impurity elements in high T sub c oxides, the effects were studied of grain size and grain boundary on the critical current density of the following systems: YBa2Cu3O(7-y) and Bi-Pr-Sr-Ca-Cu-O. In order to only change the microstructure instead of the superconductivity of the grains in the samples, the impurity elements were added into the systems in terms of the methods like this: (1) substituting Y with the lanthanide except Pr, Ce, and Tb in YBa2Cu3O(7-y) system to finning down grains in the samples, therefore, the effect can be investigated of the grain size on the critical current density of 1:2:3 compounds; (2) mixing the high T sub c oxides with the metal elements, such as Ag, according to the composition of (high T sub c oxide)1-xAgx to metallize the grain boundaries in the samples, studying the effect of the electric conductivity of the grain boundaries on the critical current density; (3) adding SiO2, PbO2, and SnO2 into the high T sub c oxide to form impurity phases in the grain boundaries, trying to find out the effects of the impurity phases or metalloid grain boundaries on the critical current density of the high T sub c superconductors. The experimental results indicate that in the case of of the presence of the metalloid grain boundaries finning down grains fails to enhance the j sub c, but restrains it strongly, the granular high T sub c superconductors with the small size grains coupled weakly is always the low j sub c system.

Zhao, Y.↗

DOE OSTI2022

Reciprocal swimming at intermediate Reynolds number

In Stokes flow, Purcell's scallop theorem forbids objects with time-reversible (reciprocal) swimming strokes from moving. In the presence of inertia, this restriction is eased and reciprocally deforming bodies can swim. A number of recent works have investigated dimer models that swim reciprocally at intermediate Reynolds numbers Re≈1–1000. These show interesting results (e.g. switches of the swim direction as a function of inertia) but the results vary and seem to be case specific. Here, in this work, we introduce a general model and investigate the behaviour of an asymmetric spherical dimer of oscillating length for small-amplitude motion at intermediate Re. In our analysis we make the important distinction between particle and fluid inertia, both of which need to be considered separately. We asymptotically expand the Navier–Stokes equations in the small-amplitude limit to obtain a system of linear partial differential equations. Using a combination of numerical (finite element) and analytical (reciprocal theorem, method of reflections) methods we solve the system to obtain the dimer's swim speed and show that there are two mechanisms that give rise to motion: boundary conditions (an effective slip velocity) and Reynolds stresses. Each mechanism is driven by two classes of sphere–sphere interactions, between one sphere's motion and (1) the oscillating background flow induced by the other's motion, and (2) a geometric asymmetry induced by the other's presence. We can thus unify and explain behaviours observed in other works. Our results show how sensitive, counterintuitive and rich motility is in the parameter space of finite inertia of particles and fluid.

42 ENGINEERING↗

DOE OSTI2021

Defects in Layered van der Waals Heterostructures: Implications for Thermoelectrics

Layered van der Waals heterostructures provide extraordinary opportunities for applications such as thermoelectrics and allow for tunability of optical and electronic properties. The performance of devices made from these heterostructures will depend on their properties, which are sensitive to the nanoarchitecture (constituent layer thicknesses, layer sequence, etc.). However, performance will also be impacted by defects, which will vary in concentration and identity with the nanoarchitecture and preparation conditions. Here, we identify several types of defects and propose mechanisms for their formation, focusing on compounds in the ([SnSe] 1+δ ) m (TiSe 2 ) n system prepared using the modulated elemental reactants method. The defects were observed by atomic resolution high-angle annular dark-field scanning transmission electron microscopy and can be broadly categorized into those that form domain boundaries as a result of rotational disorder from the self-assembly process and those that are layer-thickness-related and result from local or global deviations in the amount of material deposited. Furthermore, defect type and density were found to depend on the nanoarchitecture of the heterostructure. Categorizing the defects provides insights into defect formation in these van der Waals layered heterostructures and suggests strategies for controlling their concentrations. Strategies for controlling defect type and concentration are proposed, which would have implications for transport properties for applications in thermoelectrics.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Natural Fracture Pattern Development Using 3D Coupled Numerical Model: Mechanics and Diagenesis

In the earth's crust, while tectonic processes can mechanically create natural fractures, cementation can simultaneously grow on the surfaces of the fractures. This crystallization can affect the growth of the fractures. To more accurately address the modeling of natural fracture development, both mechanical deformation and chemical diagenesis should be carried out in an integrated manner. Here, we achieve this with a three-dimensional (3D) simulator that couples mechanical and chemical processes for natural fracture pattern development in layer confined situations. Tectonic loading over geologic time is mimicked by displacement driven boundary conditions in a 3D displacement discontinuity method (DDM) scheme. Quartz diagenesis competes with mechanical fracture opening, resulting in three different cementation conditions - open, bridging or fully infilled – which define fracture element stiffness that is used as feedback within the 3D-DDM code during propagation. An important milestone of this work is that this coupled structural diagenetic model can reproduce power-law aperture population statistics which cannot be generated using mechanics alone. More accurately estimated mechanical fracture apertures and their cementation condition is a critical step toward better permeability estimation and fluid path analysis for subsurface reservoirs.

58 GEOSCIENCES↗

NASA NTRS1977

A numerical study of the temperature field in a cooled radial turbine rotor

The three dimensional temperature distribution in the cooled rotor of a radial inflow turbine is determined numerically using the finite element method. Through this approach, the complicated geometries of the hot rotor and coolant passage surfaces are handled easily, and the temperatures are determined without loss of accuracy at these convective boundaries. Different cooling techniques with given coolant to primary flow ratios are investigated, and the corresponding rotor temperature fields are presented for comparison.

Hamed, A.↗

NASA NTRS1992

Methodology for sensitivity analysis, approximate analysis, and design optimization in CFD for multidisciplinary applications

Fundamental equations of aerodynamic sensitivity analysis and approximate analysis for the two dimensional thin layer Navier-Stokes equations are reviewed, and special boundary condition considerations necessary to apply these equations to isolated lifting airfoils on 'C' and 'O' meshes are discussed in detail. An efficient strategy which is based on the finite element method and an elastic membrane representation of the computational domain is successfully tested, which circumvents the costly 'brute force' method of obtaining grid sensitivity derivatives, and is also useful in mesh regeneration. The issue of turbulence modeling is addressed in a preliminary study. Aerodynamic shape sensitivity derivatives are efficiently calculated, and their accuracy is validated on two viscous test problems, including: (1) internal flow through a double throat nozzle, and (2) external flow over a NACA 4-digit airfoil. An automated aerodynamic design optimization strategy is outlined which includes the use of a design optimization program, an aerodynamic flow analysis code, an aerodynamic sensitivity and approximate analysis code, and a mesh regeneration and grid sensitivity analysis code. Application of the optimization methodology to the two test problems in each case resulted in a new design having a significantly improved performance in the aerodynamic response of interest.

Taylor, Arthur C., III↗

NASA NTRS1993

Contact stress analysis of spiral bevel gears using nonlinear finite element static analysis

A procedure is presented for performing three-dimensional stress analysis of spiral bevel gears in mesh using the finite element method. The procedure involves generating a finite element model by solving equations that identify tooth surface coordinates. Coordinate transformations are used to orientate the gear and pinion for gear meshing. Contact boundary conditions are simulated with gap elements. A solution technique for correct orientation of the gap elements is given. Example models and results are presented.

Bibel, G. D.↗

NASA NTRS1993

A displacement gradient BEM for accurate stress computation near boundaries in 2-D anisotropic problems

A displacement gradient method for 2D anisotropic elasticity problems is presented, which effectively minimizes the boundary layer effect through a two-step procedure. First, the boundary integral equations are solved for the unknown boundary displacements and tractions. Second, a direct integral equation for displacement gradients is developed in terms of boundary tractions. Three methods based on different evaluation procedures and locations for determining the displacement gradients are proposed. In the first method the displacement gradients are averaged at nodes common to adjacent elements. The second method stores the gradients element-wise. In the third method, the gradients are evaluated at the nodes of discontinuous elements. The three methods are applied to near-isotropic plates with circular and elliptic cutouts. It is concluded that all three methods can yield accurate stress distributions.

Sistla, R.↗

NASA NTRS1993

Contact stress analysis of spiral bevel gears using nonlinear finite element static analysis

Bibel, G. D.↗

NASA NTRS2000

A Finite-Element Approach for Modeling Inviscid and Viscous Compressible Flows using Prismatic Grids

The Galerkin finite-element method is used to solve the Euler and Navier-Stokes equations on prismatic meshes. It is shown that the prismatic grid is advantageous for correctly and efficiently capturing the boundary layers in high Reynolds number flows. It can be captured accurately because of the ability to cluster grid points normal to the body. The efficiency derives from the implicit treatment of the normal direction. To treat the normal direction implicitly, a semi-implicit Runge-Kutta time stepping scheme is developed. The semi-implicit algorithm is validated on simple geometries for inviscid and viscous flows and its convergence history is compared to that of the explicit Runge-Kutta scheme. The semi-implicit scheme is shown to be a factor of 3 to 4 faster in terms of CPU time to convergence.

Pandya, S. A.↗

NASA NTRS1995

Contact Stress Analysis of Spiral Bevel Gears Using Finite Element Analysis

Bibel, G. D.↗