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DOE OSTI2024

A dynamic volumetric heat source model for laser additive manufacturing

Melt pool scale models of laser powder bed fusion (LPBF) offer insights into the process-structure-property relationships in additive manufacturing (AM). These models often neglect physical phenomena such as vapor cavity formation and fluid mechanics to reduce computational demands. Instead, volumetric heat source models are used to represent the effects that these phenomena have on the predicted melt pool dimensions. Generally, the dimensions and effective absorption of the volumetric heat source are calibrated to reproduce melt pool dimensions observed in metallographic cross sections taken from single-track experiments on bare plate. However, the transient nature of LPBF often deviates the melt pool dimensions from the assumed steady-state conditions of single-track experiments, motivating the need for a volumetric heat source model that more generally considers the dynamic relationship between melt pool shape and laser-material interactions. Here, we introduce a two-parameter volumetric heat source model that integrates several existing models into a generalized mathematical expression, providing independent control over the radial heat distribution via the parameter k and the volumetric shape of the heat source via the parameter m. This parameterization enables the calibration of melt pool shape predictions through simultaneous adjustment of these parameters, while keeping the radial heat source dimensions consistent with the experimental spot size (D4σ) and constraining the heat source depth and absorption to physically derived expressions for cavities. Consequently, the proposed volumetric heat source model adapts to changes in the local melt pool conditions due to scanning strategy and part geometry by dynamically adjusting the heat source depth and absorption. We demonstrate the capabilities of the proposed model through comparisons with a collection of experiments from the Additive Manufacturing Benchmark (AMBench).

36 MATERIALS SCIENCE↗

NASA NTRS2008

Software Performs Complex Design Analysis

Designers use computational fluid dynamics (CFD) to gain greater understanding of the fluid flow phenomena involved in components being designed. They also use finite element analysis (FEA) as a tool to help gain greater understanding of the structural response of components to loads, stresses and strains, and the prediction of failure modes. Automated CFD and FEA engineering design has centered on shape optimization, which has been hindered by two major problems: 1) inadequate shape parameterization algorithms, and 2) inadequate algorithms for CFD and FEA grid modification. Working with software engineers at Stennis Space Center, a NASA commercial partner, Optimal Solutions Software LLC, was able to utilize its revolutionary, one-of-a-kind arbitrary shape deformation (ASD) capability-a major advancement in solving these two aforementioned problems-to optimize the shapes of complex pipe components that transport highly sensitive fluids. The ASD technology solves the problem of inadequate shape parameterization algorithms by allowing the CFD designers to freely create their own shape parameters, therefore eliminating the restriction of only being able to use the computer-aided design (CAD) parameters. The problem of inadequate algorithms for CFD grid modification is solved by the fact that the new software performs a smooth volumetric deformation. This eliminates the extremely costly process of having to remesh the grid for every shape change desired. The program can perform a design change in a markedly reduced amount of time, a process that would traditionally involve the designer returning to the CAD model to reshape and then remesh the shapes, something that has been known to take hours, days-even weeks or months-depending upon the size of the model.

Source record↗

DOE OSTI2023

MARBLES (Multi-scale Adaptively Refined Boltzmann LatticE Solver) [SWR-23-37]

MARBLES (Multi-scale Adaptively Refined Boltzmann LatticE Solver) is an open-source computational fluid dynamics package powered by the lattice Boltzmann equations and built on AMReX. In the lattice Boltzmann method, local collisions between meso-scale fictitious particles drive the governing equations which enables MARBLES to easily simulate flow around complex and/or moving geometry without the generation of a body-conforming mesh. Using AMReX data structures and operations ensures a high level of computational performance and parallel scaling on heterogenous architectures while also naturally supporting locally enhanced grid resolution and fidelity through automatic mesh refinement. New domains and problem definitions are easily specified through an input file with examples and guidance on all options and variables provided in the MARBLES documentation.

Henry de Frahan, Marc↗

DOE OSTI2024

De novo design of drug-binding proteins with predictable binding energy and specificity

The de novo design of small molecule–binding proteins has seen exciting recent progress; however, high-affinity binding and tunable specificity typically require laborious screening and optimization after computational design. We developed a computational procedure to design a protein that recognizes a common pharmacophore in a series of poly(ADP-ribose) polymerase–1 inhibitors. One of three designed proteins bound different inhibitors with affinities ranging from <5 nM to low micromolar. X-ray crystal structures confirmed the accuracy of the designed protein-drug interactions. Molecular dynamics simulations informed the role of water in binding. Binding free energy calculations performed directly on the designed models were in excellent agreement with the experimentally measured affinities. We conclude that de novo design of high-affinity small molecule–binding proteins with tuned interaction energies is feasible entirely from computation.

Science & Technology - Other Topics↗

NASA NTRS2001

B-spline Method in Fluid Dynamics

B-spline functions are bases for piecewise polynomials that possess attractive properties for complex flow simulations : they have compact support, provide a straightforward handling of boundary conditions and grid nonuniformities, and yield numerical schemes with high resolving power, where the order of accuracy is a mere input parameter. This paper reviews the progress made on the development and application of B-spline numerical methods to computational fluid dynamics problems. Basic B-spline approximation properties is investigated, and their relationship with conventional numerical methods is reviewed. Some fundamental developments towards efficient complex geometry spline methods are covered, such as local interpolation methods, fast solution algorithms on cartesian grid, non-conformal block-structured discretization, formulation of spline bases of higher continuity over triangulation, and treatment of pressure oscillations in Navier-Stokes equations. Application of some of these techniques to the computation of viscous incompressible flows is presented.

Botella, Olivier↗

DOE OSTI2024

Enhancing Header Shape Through Computational Fluid Dynamics for Improved Performance

Shape optimization in power plant design is crucial for maximizing efficiency and minimizing energy losses It impacts performance, cost effectiveness, and environmental sustainability Our project focuses on optimizing header pipe geometry using a method that considers temperature, flow, and pressure distributions, along with structural analysis This approach ensures structural integrity while minimizing material costs

20 FOSSIL-FUELED POWER PLANTS↗

NASA NTRS1989

Linearized flexibility models in multibody dynamics and control

Simulation of structural response of multi-flexible-body systems by linearized flexible motion combined with nonlinear rigid motion is discussed. Advantages and applicability of such an approach for accurate simulation with greatly reduced computational costs and turnaround times are described, restricting attention to the control design environment. Requirements for updating the linearized flexibility model to track large angular motions are discussed. Validation of such an approach by comparison with other existing codes is included. Application to a flexible robot manipulator system is described.

Cimino, William W.↗

DOE OSTI2022

Sierra/SolidMechanics 5.6 User's Manual

Sierra/SolidMechanics (Sierra/SM) is a three-dimensional solid mechanics code with a versatile element library, nonlinear material models, large deformation capabilities, and contact. It is built on the SIERRA Framework. SIERRA provides a data management framework in a parallel computing environment that allows the addition of capabilities in a modular fashion. Contact capabilities are parallel and scalable. This document provides information about the functionality in Sierra/SM and the command structure required to access this functionality in a user input file. This document is divided into chapters based primarily on functionality. For example, the command structure related to the use of various element types is grouped in one chapter; descriptions of material models are grouped in another chapter. Sierra/SM provides both explicit transient dynamics and implicit quasistatics and dynamics capabilities. Both the explicit and implicit modules are highly scalable in a parallel computing environment. In the past, the explicit and implicit capabilities were provided by two separate codes, known as Presto and Adagio, respectively. These capabilities have been consolidated into a single code. The executable is named Adagio, but it provides the full suite of solid mechanics capabilities, for both implicit and explicit. The Presto executable has been disabled as a consequence of this consolidation.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Advancing simulations of coupled electron and phonon nonequilibrium dynamics using adaptive and multirate time integration

Electronic structure calculations in the time domain provide a deeper understanding of nonequilibrium dynamics in materials. The real-time Boltzmann equation (rt-BTE), used in conjunction with accurate interactions computed from first principles, has enabled reliable predictions of coupled electron and lattice dynamics. However, the timescales and system sizes accessible with this approach are still limited, with two main challenges being the different timescales of electron and phonon interactions and the cost of computing collision integrals. As a result, only a few examples of these calculations exist, mainly for two-dimensional (2D) materials. Here we leverage adaptive and multirate time integration methods to achieve a major step forward in solving the coupled rt-BTEs for electrons and phonons. Relative to conventional (non-adaptive) time-stepping, our approach achieves a 10x speedup for a target accuracy, or greater accuracy by 3–6 orders of magnitude for the same computational cost, enabling efficient calculations in both 2D and bulk materials. This efficiency is showcased by computing the coupled electron and lattice dynamics in graphene up to ~100 ps, as well as modeling ultrafast lattice dynamics and thermal diffuse scattering maps in bulk materials (silicon and gallium arsenide). In addition to improved efficiency, our adaptive method can resolve the characteristic rates of different physical processes, thus naturally bridging different timescales. This enables simulations of longer timescales and provides a framework for modeling multiscale dynamics of coupled degrees of freedom in matter. Our work opens new opportunities for quantitative studies of nonequilibrium physics in materials, including driven lattice dynamics with phonons coupled to electrons, spin, and other degrees of freedom.

Yao, Jia [California Institute of Technology (CalT↗

DOE OSTI2020

27 AlNMR chemical shift of Al(OH)$^{-}_{4}$ calculated from first principles: Assessment of error cancellation in chemically distinct reference and target systems

Predicting accurate nuclear magnetic resonance chemical shieldings relies upon cancellation of different types of errors between the theoretically calculated shielding constant of the analyte of interest and the reference. Often, the intrinsic error in computed shieldings due to basis sets, approximations in the Hamiltonian, description of the wave function, and dynamic effects is nearly identical between the analyte and reference, yet if the electronic structure or sensitivity to local environment differs dramatically, this cannot be taken for granted. Detailed prior work has examined the octahedral trivalent cation Al(H 2 O)$^{3+}_{6}$, accounting for ab initio intrinsic errors. However, the use of this species as a reference for the chemically distinct tetrahedral anion Al(OH)$^{-}_{4}$ requires an understanding of how these errors cancel, in order to define the limits of accurately predicting 27 Al chemical shielding in Al(OH)$^{-}_{4}$. In this work, we estimate the absolute shielding of the 27 Al nucleus in Al(OH)$^{-}_{4}$ at the coupled cluster level (515.1± 5.3 ppm). Shielding sensitivity to the choice of method approximation and atomic basis sets used has been evaluated. Solvent and thermal effects are assessed through ensemble averaging techniques using ab-initio molecular dynamics. The contribution of each type of intrinsic error is assessed for the Al(H 2 O)$^{3+}_{6}$ and Al(OH)$^{-}_{4}$ ions, revealing significant differences that fundamentally hamper the ability to accurately calculate the 27 Al chemical shift of Al(OH)$^{-}_{4}$ from first principles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1981

NASA LeRC/Akron University Graduate Cooperative Fellowship Program and Graduate Student Researchers Program

The requisite methodology to solve linear and nonlinear problems associated with the static and dynamic analysis of rotating machinery, their static and dynamic behavior, and the interaction between the rotating and nonrotating parts of an engine is developed. Linear and nonlinear structural engine problems are investigated by developing solution strategies and interactive computational methods whereby the man and computer can communicate directly in making analysis decisions. Representative examples include modifying structural models, changing material, parameters, selecting analysis options and coupling with interactive graphical display for pre- and postprocessing capability.

Fertis, D. G.↗

NASA NTRS1987

Integration of dynamic, aerodynamic and structural optimization of helicopter rotor blades

The purpose of the research is to study the integration of structural, dynamic, and aerodynamic considerations in the design-optimization process for helicopter rotorblades. This is to be done in three phases. Task 1 is to bring on-line computer codes that could perform the finite-element frequency analyses of rotor blades. The major features of this program are summarized. The second task was to bring on-line an optimization code for the work. Several were tried and it was decided to use CONMIN. Explicit volume constraints on the thicknesses and lumped masses used in the optimization were added. The specific aeroelastic constraint that the center of mass must be forward of the quarter chord in order to prevent flutter was applied. The bending-torsion coupling due to cg-ea offset within the blade cross section was included. Also included were some very simple stress constraints. The first three constraints are completed, and the fourth constraint is being completed.

Peters, David A.↗

NASA NTRS1991

Accuracy of the Burnett equations for hypersonic real gas flows

Burnett solutions for the structure of normal shock waves for Mach numbers ranging from 1.1 to 50 have been obtained by using the time-dependent equation set in conjunction with modern computational fluid dynamic techniques. The current work seeks to provide corrected and improved high-resolution direct simulation Monte Carlo (DSMC) results for hypersonic shocks in monatomic gases. These DSMC results will serve as a reliable test base for assessing the accuracy of various continuum equations more advanced than Navier-Stokes, such as the Burnett equations. The main conclusion of Fisko and Chapman (1988) that the Burnett equations are more accurate than the Navier-Stokes equations for all gases and at all Mach numbers in matching DSMC shock wave results is reassesed by comparing the improved and corrected DSMC results with continuum Burnett results. Various Burnett results for shocks in a diatomic gas, nitrogen, which include improvements to the work of Lumpkin and Chapman (1989) are presented. It is concluded that the Burnett equations represent a significant improvement over Navier-Stokes equations for flows exhibiting translational nonequilibrium.

Lumpkin, Forrest E., III↗

NASA NTRS1996

Modeling and analysis of the DSS-14 antenna control system

An improvement of pointing precision of the DSS-14 antenna is planned for the near future. In order to analyze the improvement limits and to design new controllers, a precise model of the antenna and the servo is developed, including a finite element model of the antenna structure and detailed models of the hydraulic drives and electronic parts. The DSS-14 antenna control system has two modes of operation: computer mode and precision mode. The principal goal of this investigation is to develop the model of the computer mode and to evaluate its performance. The DSS-14 antenna computer model consists of the antenna structure and drives in azimuth and elevation. For this model, the position servo loop is derived, and simulations of the closed-loop antenna dynamics are presented. The model is significantly different from that for the 34-m beam-waveguide antennas.

Gawronski, W.↗

NASA NTRS1995

SRM Internal Flow Tests and Computational Fluid Dynamic Analysis: Titan, ASRM, and Subscale Motor Analyses - Volume 3

A computational fluid dynamics (CFD) analysis has been performed on the aft slot region of the Titan 4 Solid Rocket Motor Upgrade (SRMU). This analysis was performed in conjunction with MSFC structural modeling of the propellant grain to determine if the flow field induced stresses would adversely alter the propellant geometry to the extent of causing motor failure. The results of the coupled CFD/stress analysis have shown that there is a continual increase of flow field resistance at the aft slot due to the aft segment propellant grain being progressively moved radially toward the centerline of the motor port. This 'bootstrapping' effect between grain radial movement and internal flow resistance is conducive to causing a rapid motor failure.

Source record↗

NASA NTRS1996

Modeling and Analysis of the DSS-14 Antenna Control System

Gawronski, W.↗

NASA NTRS2006

Computer Modeling of Protocellular Functions: Peptide Insertion in Membranes

Lipid vesicles became the precursors to protocells by acquiring the capabilities needed to survive and reproduce. These include transport of ions, nutrients and waste products across cell walls and capture of energy and its conversion into a chemically usable form. In modem organisms these functions are carried out by membrane-bound proteins (about 30% of the genome codes for this kind of proteins). A number of properties of alpha-helical peptides suggest that their associations are excellent candidates for protobiological precursors of proteins. In particular, some simple a-helical peptides can aggregate spontaneously and form functional channels. This process can be described conceptually by a three-step thermodynamic cycle: 1 - folding of helices at the water-membrane interface, 2 - helix insertion into the lipid bilayer and 3 - specific interactions of these helices that result in functional tertiary structures. Although a crucial step, helix insertion has not been adequately studied because of the insolubility and aggregation of hydrophobic peptides. In this work, we use computer simulation methods (Molecular Dynamics) to characterize the energetics of helix insertion and we discuss its importance in an evolutionary context. Specifically, helices could self-assemble only if their interactions were sufficiently strong to compensate the unfavorable Free Energy of insertion of individual helices into membranes, providing a selection mechanism for protobiological evolution.

Rodriquez-Gomez, D.↗

NASA NTRS2009

Synthesis and Control of Flexible Systems with Component-Level Uncertainties

An efficient and computationally robust method for synthesis of component dynamics is developed. The method defines the interface forces/moments as feasible vectors in transformed coordinates to ensure that connectivity requirements of the combined structure are met. The synthesized system is then defined in a transformed set of feasible coordinates. The simplicity of form is exploited to effectively deal with modeling parametric and non-parametric uncertainties at the substructure level. Uncertainty models of reasonable size and complexity are synthesized for the combined structure from those in the substructure models. In particular, we address frequency and damping uncertainties at the component level. The approach first considers the robustness of synthesized flexible systems. It is then extended to deal with non-synthesized dynamic models with component-level uncertainties by projecting uncertainties to the system level. A numerical example is given to demonstrate the feasibility of the proposed approach.

Maghami, Peiman G.↗