SEARCH · Engineering Papers

Results for “Lagrangian modeling”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 811 records · Page 45

All sources NASA NTRS DOE OSTI

DOE OSTI2022

Sierra/SolidMechanics 5.4 User's Guide

Sierra/SolidMechanics (Sierra/SM) is a Lagrangian, three-dimensional code for finite element analysis of solids and structures. It provides capabilities for explicit dynamic, implicit quasistatic and dynamic analyses. The explicit dynamics capabilities allow for the efficient and robust solution of models with extensive contact subjected to large, suddenly applied loads. For implicit problems, Sierra/SM uses a multi-level iterative solver, which enables it to effectively solve problems with large deformations, nonlinear material behavior, and contact. Sierra/SM has a versatile library of continuum and structural elements, and a large library of material models. The code is written for parallel computing environments enabling scalable solutions of extremely large problems for both implicit and explicit analyses. It is built on the SIERRA Framework, which facilitates coupling with other SIERRA mechanics codes. This document describes the functionality and input syntax for Sierra/SM.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2022

Sierra/SolidMechanics 5.8 User's Manual

42 ENGINEERING↗

DOE OSTI2022

Sierra/SolidMechanics 5.10 User's Guide

42 ENGINEERING↗

DOE OSTI2023

Sierra/Solid Mechanics 5.16 User's Guide

36 MATERIALS SCIENCE↗

NASA NTRS2000

An Overview of the NCC Spray/Monte-Carlo-PDF Computations

This paper advances the state-of-the-art in spray computations with some of our recent contributions involving scalar Monte Carlo PDF (Probability Density Function), unstructured grids and parallel computing. It provides a complete overview of the scalar Monte Carlo PDF and Lagrangian spray computer codes developed for application with unstructured grids and parallel computing. Detailed comparisons for the case of a reacting non-swirling spray clearly highlight the important role that chemistry/turbulence interactions play in the modeling of reacting sprays. The results from the PDF and non-PDF methods were found to be markedly different and the PDF solution is closer to the reported experimental data. The PDF computations predict that some of the combustion occurs in a predominantly premixed-flame environment and the rest in a predominantly diffusion-flame environment. However, the non-PDF solution predicts wrongly for the combustion to occur in a vaporization-controlled regime. Near the premixed flame, the Monte Carlo particle temperature distribution shows two distinct peaks: one centered around the flame temperature and the other around the surrounding-gas temperature. Near the diffusion flame, the Monte Carlo particle temperature distribution shows a single peak. In both cases, the computed PDF's shape and strength are found to vary substantially depending upon the proximity to the flame surface. The results bring to the fore some of the deficiencies associated with the use of assumed-shape PDF methods in spray computations. Finally, we end the paper by demonstrating the computational viability of the present solution procedure for its use in 3D combustor calculations by summarizing the results of a 3D test case with periodic boundary conditions. For the 3D case, the parallel performance of all the three solvers (CFD, PDF, and spray) has been found to be good when the computations were performed on a 24-processor SGI Origin work-station.

Raju, M. S.↗

DOE OSTI2026

RegularizedOptimization.jl: A Julia framework for regularized and nonsmooth optimization

RegularizedOptimization.jl is a Julia package that implements families of quadratic regularization and trust-region methods for solving the nonsmooth optimization problem $^{\textrm{minimize}}_{𝑥∈ℝ^𝑛}$ 𝑓(𝑥) + ℎ(𝑥) subject to 𝑐(𝑥) = 0, (1) where 𝑓 ∶ ℝ 𝑛 → ℝ and 𝑐 ∶ ℝ 𝑛 → ℝ 𝑚 are continuously differentiable, and ℎ ∶ ℝ 𝑛 → ℝ∪{+∞} is lower semi-continuous. The nonsmooth objective ℎ can be a regularizer, such as a sparsity inducing penalty, model simple constraints, such as 𝑥 belonging to a simple convex set, or can be a combination of both. All 𝑓, ℎ, and 𝑐 can be nonconvex. RegularizedOptimization.jl provides a modular and extensible framework for solving (1), and developing novel solvers. Currently, the following solvers are implemented: • Trust-region solvers TR and TRDH (Aravkin et al., 2022; Leconte & Orban, 2025) • Quadratic regularization solvers R2, R2DH and R2N (Aravkin et al., 2022; Diouane, Habiboullah, et al., 2024) • Levenberg-Marquardt solvers LM and LMTR (Aravkin et al., 2024) used when 𝑓 is a least-squares residual. • Augmented Lagrangian solver AL (De Marchi et al., 2023). All solvers rely on first derivatives of 𝑓 and 𝑐, and optionally on their second derivatives in the form of Hessian-vector products. If second derivatives are not available, quasi-Newton approximations can be used. In addition, the proximal mapping of the nonsmooth part ℎ, or adequate models thereof, must be evaluated. At each iteration, a step is computed by solving a subproblem of the form (1) inexactly, in which 𝑓, ℎ, and 𝑐 are replaced with appropriate models around the current iterate. The solvers R2, R2DH, and TRDH are particularly well suited to solve the subproblems, though they are general enough to solve (1). All solvers are allocation-free, so re-solves incur no additional allocations. To illustrate our claim of extensibility, a first version of the AL solver was implemented by an external contributor. Furthermore, a nonsmooth penalty approach, described in Diouane, Gollier, et al. (2024), is currently being developed, that relies on the library to efficiently solve the subproblems.

Gollier, Maxence [Polytechnique Montréal, QC (Cana↗

DOE OSTI2024

The Role of the Toroidal Vortex in Cumulus Clouds' Entrainment and Mixing

Abstract Shallow convective clouds play a crucial role in Earth's energy budget, as they modulate the radiative transfer in the atmosphere and participate in the vertical transport of aerosols, energy, and humidity. The parameterizations representing these complex, vital players in weather and climate models are mostly based on a description of steady‐state plumes and are a source of major uncertainty. Recently, several studies have shown that buoyant thermals are inherent in atmospheric convection and contain a toroidal (ring) vortex. This work studies those vortices in growing shallow cumulus (Cu) clouds using high‐resolution (10 m) Large Eddy Simulations that resolve these vortices in much detail. Recent analysis of such data showed that small‐scale turbulent diffusion is unable to explain the large diluted portion of the cloud. Here we advocate for the important role of the Cu toroidal vortex (TV) in cloud dilution and present the complex dynamics and structure of a Cu TV. Nevertheless, since the vortex dominates the cloud's dilution, simplicity emerges when considering the cloud's lateral mass flux profile. The cloud mixing is quantified using direct flux calculations and Eulerian tracers. In addition, Lagrangian tracers are used to identify the origin of the entrained air and its thermodynamic properties. It shows that most of the air entrained by the vortex is not recycled by the vortex, yet is significantly more humid than the environment. We suggest that the development of new models describing thermals, together with their toroidal vortices, might improve cloud parameterizations in weather and climate models.

Meteorology & Atmospheric Sciences↗

DOE OSTI2026

Quantum kinetic modeling of KEEN waves in a warm-dense regime

We report the first fully kinetic, quantum study of kinetic electrostatic electron nonlinear (KEEN) waves, showing that quantum diffraction systematically erodes the classical trapping mechanism, narrows harmonic locking to the fundamental, and hastens post-drive decay. Electrons are evolved with a second-order Strang-split 1D1V Wigner–Poisson solver that couples conservative semi-Lagrangian WENO advection to an analytic Fourier space update for the non-local Wigner term, while ions remain classical. We focus on collisionless dynamics in a weakly coupled regime, providing a controlled baseline before collisional extensions. Short, frequency-tuned ponderomotive pulses drive KEEN formation in a uniform Maxwellian plasma; as the dimensionless quantum parameter H rises from the classical limit to values relevant to warm-dense matter, doped semiconductors, and 2D electron systems, the drive threshold increases, higher harmonics are damped, trapped electron vortices diffuse, and the subplasma electrostatic energy relaxes to a lower stationary level, as confirmed by continuous wavelet analysis. These microscopic changes carry macroscopic weight. Ignition-scale capsules now compress matter to regimes where the electron de Broglie wavelength rivals the Debye length, making classical kinetic descriptions insufficient. By extending KEEN physics into this quantum domain, our results offer a potential diagnostic of non-equilibrium electron dynamics for next-generation inertial-confinement designs and high-energy-density platforms, indicating that predictive fusion modeling may benefit from the integration of kinetic fidelity with quantum effects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Eulerian finite element implementations of a dislocation density-based continuum model

In Eulerian finite element simulations, the mesh moves relative to the material. After every change of position between the mesh and the material, the state variables are interpolated to the new mesh position, which is referred to as advection. Large strain crystal plasticity models are based on the multiplicative decomposition of the total deformation gradient. Further, the stress is evaluated as a function of the thermoelastic strain, temperature, and other state variables. Advection of tensor quantities, such as the strain, is coupled with possibly significant advection errors. In an effort to reduce the advection errors, we develop two rate forms of an established dislocation density-based continuum model. To that end, we replace the multiplicative decomposition of the deformation gradient with the additive decomposition of the velocity gradient, and define the stress rate instead of the total stress. The Eulerian implementation is compared with Lagrangian calculations, and two numerical examples with severe deformation levels are presented.

36 MATERIALS SCIENCE↗

NASA NTRS1997

Observational and Model Studies of Large-Scale Mixing Processes in the Stratosphere

The following is the final technical report for grant NAGW-3442, 'Observational and Model Studies of Large-Scale Mixing Processes in the Stratosphere'. Research efforts in the first year concentrated on transport and mixing processes in the polar vortices. Three papers on mixing in the Antarctic were published. The first was a numerical modeling study of wavebreaking and mixing and their relationship to the period of observed stratospheric waves (Bowman). The second paper presented evidence from TOMS for wavebreaking in the Antarctic (Bowman and Mangus 1993). The third paper used Lagrangian trajectory calculations from analyzed winds to show that there is very little transport into the Antarctic polar vortex prior to the vortex breakdown (Bowman). Mixing is significantly greater at lower levels. This research helped to confirm theoretical arguments for vortex isolation and data from the Antarctic field experiments that were interpreted as indicating isolation. A Ph.D. student, Steve Dahlberg, used the trajectory approach to investigate mixing and transport in the Arctic. While the Arctic vortex is much more disturbed than the Antarctic, there still appears to be relatively little transport across the vortex boundary at 450 K prior to the vortex breakdown. The primary reason for the absence of an ozone hole in the Arctic is the earlier warming and breakdown of the vortex compared to the Antarctic, not replenishment of ozone by greater transport. Two papers describing these results have appeared (Dahlberg and Bowman; Dahlberg and Bowman). Steve Dahlberg completed his Ph.D. thesis (Dahlberg and Bowman) and is now teaching in the Physics Department at Concordia College. We also prepared an analysis of the QBO in SBUV ozone data (Hollandsworth et al.). A numerical study in collaboration with Dr. Ping Chen investigated mixing by barotropic instability, which is the probable origin of the 4-day wave in the upper stratosphere (Bowman and Chen). The important result from this paper is that even in the presence of growing, unstable waves, the mixing barriers around

Bowman, Kenneth P.↗

DOE OSTI2022

A two-fluid single-column model of turbulent shallow convection. Part II: Single-column model formulation and numerics

The two-fluid single-column model of Thuburn et al. (Quart. J. R. Meteorol. Soc., 2019, 145, 1535–1550) is extended to include moisture and horizontal wind shear. Turbulent kinetic energy is introduced as a prognostic variable, dependence on a diagnosed boundary-layer height is removed, and subfilter fluxes are approximated using a two-fluid version of a Mellor–Yamada scheme. Three mechanisms for entrainment and detrainment processes are introduced, which represent entrainment of unstable air at the surface, forced detrainment of air at the top of the boundary/cloud layers, and turbulent mixing that relaxes the convective fluid to a reference profile. A semi-implicit Eulerian discretization replaces the semi-implicit semi-Lagrangian implementation of Thuburn et al. (Quart. J. R. Meteorol. Soc., 2019, 145, 1535–1550) to improve numerical stability and conservation. The equations for the implicit time step are solved using a quasi-Newton method, which is shown to perform well in numerical tests for conservation and convergence. The two-fluid single-column model presented in this article will be applied to simulations of shallow cumulus convection in Part III.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1991

A finite element model of conduction, convection, and phase change near a solid/melt interface

Detailed understanding of heat transfer and fluid flow is required for many aerospace thermal systems. These systems often include phase change and operate over a range of accelerations or effective gravitational fields. An approach to analyzing such systems is presented which requires the simultaneous solution of the conservation laws of energy, momentum, and mass, as well as an equation of state. The variable property form of the governing equations are developed in two-dimensional Cartesian coordinates for a Newtonian fluid. A numerical procedure for solving the governing equations is presented and implemented in a computer program. The Galerkin form of the finite element method is used to solve the spatial variation of the field variables, along with the implicit Crank-Nicolson time marching algorithm. Quadratic Langrangian elements are used for the internal energy and the two components of velocity. Linear Lagrangian elements are used for the pressure. The location of the solid/liquid interface as well as the temperatures are determined form the calculated internal energy and pressure. This approach is quite general in that it can describe heat transfer without phase change, phase change with a sharp interface, and phase change without an interface. Analytical results from this model are compared to those of other researchers studying transient conduction, convection, and phase change and are found to be in good agreement. The numerical procedure presented requires significant computer resources, but this is not unusual when compared to similar studies by other researchers. Several methods are suggested to reduce the computational times.

Viterna, Larry A.↗

DOE OSTI2020

Development of a CPU/GPU portable software library for Lagrangian–Eulerian simulations of liquid sprays

The Lagrangian–Eulerian method is widely used for simulations of fuel sprays in turbulent combustion because of the advantage of treating the spray droplets as discrete points. One challenge of the Lagrangian–Eulerian method is the intense computational requirement when tracking the large number of Lagrangian particles needed for high fidelity. We have developed a performance-portable library, Grit, to track the Lagrangian particles in parallel on central processing unit (CPU) and graphics processing unit (GPU) accelerated high performance computing (HPC) architectures. Grit is a C++ library which employs Message Passing Interface (MPI) for distributed memory parallelism and Kokkos programming model for on-node shared memory parallelism with performance portability across different architectures of GPUs and multi-core/manycore CPUs. The parallel algorithms, key parallel kernels, and their performances on the pre-exascale supercomputer, Summit, are presented. Grit is coupled with a direct numerical simulation (DNS) solver, S3D, for multiphase simulations. A conservative formulation has been developed and implemented in Grit for phase coupling with thermodynamic consistency. The formulation separates the conservation of mass, momentum and energy from the physical models to prevent accidental violation of conservation laws due to inconsistent models. The formulation also enforces consistent definitions of enthalpies of the fuel for both phases and the latent heat of evaporation. Finally, simulations of turbulent particle-laden flow and the evaporation of dilute turbulent spray jet are performed to verify the software implementation, and to demonstrate the scalability of Grit for large-scale multiphase simulations.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Effect of Ice Number Concentration on the Evolution of Boundary Layer Clouds During Arctic Marine Cold‐Air Outbreaks

Abstract Marine cold‐air outbreaks (MCAOs) are crucial for Arctic Ocean heat loss, featuring convective cloud rolls that transition into convection cells downstream. Understanding factors controlling this transformation is the key for improving MCAO cloud representation in climate models. This study employs large‐eddy simulations to investigate how cloud ice number concentrations () affect cloud evolution using a case from the Cold‐Air Outbreaks in the Marine Boundary Layer Experiment (COMBLE) campaign. The simulations, performed in a Lagrangian framework following an air mass trajectory, are driven by ERA5 reanalysis data. Initially, all simulations produce similar cloud patterns, but higher leads to earlier breakup of cloud rolls. Between 4 and 10 hr, surface precipitation rates are similar across simulations, but precipitation initiates earlier, and the cloud‐base precipitation rates are higher when is higher. The stronger precipitation evaporation leads to increased stability of the boundary layer and reduced intensity of vertical mixing between the surface and cloud layer. An increased sink of cloud layer moisture via precipitation and decreased source through diminished vertical transport result in earlier cloud breakup in higher conditions. Simulations with different sea surface temperatures (SST) indicate that this cloud breakup mechanism remains valid for MCAOs of different strengths, although the cloud organization is more sensitive to SST changes in low environments. This work highlights the importance of accurate representations of ice processes in simulating MCAO clouds and suggests the need for observational constraints of ice nucleating particles and over the mixed‐phase cloud regimes.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Quantifying uncertainty in analysis of shockless dynamic compression experiments on platinum. I. Inverse Lagrangian analysis

Absolute measurements of solid-material compressibility by magnetically driven shockless dynamic compression experiments to multi-megabar pressures have the potential to greatly improve the accuracy and precision of pressure calibration standards for use in diamond anvil cell experiments. Here, to this end, we apply characteristics-based inverse Lagrangian analysis (ILA) to 11 sets of ramp-compression data on pure platinum (Pt) metal and then reduce the resulting weighted-mean stress–strain curve to the principal isentrope and room-temperature isotherm using simple models for yield stress and Grüneisen parameter. We introduce several improvements to methods for ILA and quasi-isentrope reduction, the latter including calculation of corrections in wave speed instead of stress and pressure to render results largely independent of initial yield stress while enforcing thermodynamic consistency near zero pressure. More importantly, we quantify in detail the propagation of experimental uncertainty through ILA and model uncertainty through quasi-isentrope reduction, considering all potential sources of error except the electrode and window material models used in ILA. Compared to previous approaches, we find larger uncertainty in longitudinal stress. Monte Carlo analysis demonstrates that uncertainty in the yield-stress model constitutes by far the largest contribution to uncertainty in quasi-isentrope reduction corrections. We present a new room-temperature isotherm for Pt up to 444 GPa, with 1-sigma uncertainty at that pressure of just under ±1.2%; the latter is about a factor of three smaller than uncertainty previously reported for multi-megabar ramp-compression experiments on Pt. The result is well represented by a Vinet-form compression curve with (isothermal) bulk modulus K 0 = 270.3 ± 3.8 GPa, pressure derivative K$^{'}_{0}$= 5.66 ± 0.10, and correlation coefficient $R_{K_{0},K^{'}_{0}}$= –0.843.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Ab initio calculations of third-order elastic coefficients

Third-order elasticity (TOE) theory predicts strain-induced changes in second-order elastic coefficients (SOECs) and can model elastic wave propagation in stressed media. Although third-order elastic tensors have been determined based on first principles in previous studies, their current definition is based on an expansion of thermodynamic energy in terms of the Lagrangian strain near the natural, or zero pressure, reference state. This definition is inconvenient for predictions of SOECs under significant initial stresses. Therefore, when TOE theory is necessary to study the strain dependence of elasticity, the seismological community has resorted to an empirical version of the theory. This study reviews the thermodynamic definition of the third-order elastic tensor and proposes using an “effective” third-order elastic tensor. An explicit expression for the effective third-order elastic tensor is given and verified. Additionally, we extend the ab initio approach to calculate third-order elastic tensors under finite pressure and apply it to two cubic systems, namely, NaCl and MgO. As applications and validations, we evaluate (a) strain-induced changes in SOECs and (b) pressure derivatives of SOECs based on ab initio calculations. Good agreement between third-order elasticity-based predictions and numerically calculated values confirms the validity of our theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2003

Modeling the Extended Neutral Atmosphere and Plasma Environment near Saturn

In the three years of this study we have published five papers in refereed journals. We have first examined satellite sources and their contribution to the observed neutral cloud. Based on the total calculated satellite sources and the spatial distribution of sputtered H20, we concluded that they cannot produce observed OH cloud. The E-ring contribution has been also studied in detail.In order to produce observed OH cloud we suggested that the E-ring might be the dominant source in inner Saturnian magnetosphere. We proposed a possible resupply mechanism which is needed to keep both E-ring and OH cloud in the present state: collisions between E-ring grains and remains of a disrupted satellite near Enceladus Lagrangian points. In this scenario a large amount of material, ranging from a few micrometers to hundred of meters, which is optically invisible at present, is likely to exist there. The fourth paper compares the magnetosheaths of the outer planets. A surprising result is that the hot proton component comprises about 40% of the total density, much larger than predicted by shock theory. Gas dynamic models of the boundaries show that the magnetospheres of Jupiter and Saturn are flattened at the poles. The last paper was published in GRL and is the first based of the model of neutrals developed as a main goal of this grant and which is now operational.This Monte Carlo collision code self- consistently determines the neutral distribution. from the rings and satellites until they are lost by ionization, by collisions with rings, moons, or Saturn, or by escape from Saturn. Our model is unique in that it includes the effects of plasma chemistry and both plasma-neutral and neutral neutral collisions to determine the dynamical evolution of the water group neutrals in Saturn's magnetosphere. The lifetimes of the neutrals against loss to photoionization, charge exchange, electron dissociation and electron impact dissociation are based on the model given by (Richardson et al. 1998) and vary with position in the magnetosphere. The dominant neutral dissociation channels H20->OH+H, H20-> O+H2, and OH->O+H2 are considered.

Richardson, John D.↗

DOE OSTI2020

Stress effects on flow and transport in three-dimensional fracture networks

We investigate the effects of various external stress regimes on fracture apertures, fluid flow, and solute transport in three-dimensional fracture networks. We use well-established geomechanics equations coupled with discrete fracture network modeling to characterize changes in primary flow paths within a complex network as a function of stress magnitude and orientation. These changes manifest in the alterations of the fluid flow field and are measured in terms of Eulerian and Lagrangian flow observables including solute transport, which is a key problem in many hydrologic applications. Changes in primary flow paths affect the solute transport in the network by promoting anomalously early arrival or long tailing behavior. However, early time arrival is not ubiquitous in anisotropically stressed networks and in most cases there is a delayed arrival of solute, which is attributed to (i) the presence of low-velocity zones normal to the flow direction, (ii) the angle between flow direction and major compressive principal stress directions, and (iii) changes in the primary flow paths (i.e., increases in tortuosity and active network structure). Overall, flows become more channelized in anisotropically stressed fracture networks than in unstressed and isotropically stressed networks.

58 GEOSCIENCES↗