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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Transferable Water Potentials Using Equivariant Neural Networks

Machine learning interatomic potentials (MLIPs) have emerged as a technique that promises quantum theory accuracy for reduced cost. It has been proposed [J. Chem. Phys. 2023, 158, 084111] that MLIPs trained on solely liquid water data cannot accurately transfer to the vapor–liquid equilibrium while recovering the many-body decomposition (MBD) analysis of gas-phase water clusters. This suggests that MLIPs do not directly learn the physically correct interactions of water molecules, limiting transferability. In this work, we show that MLIPs using equivariant architecture and trained on 3200 liquid water structures reproduces liquid-phase water properties (e.g., density within 0.003 g/cm 3 between 230 and 365 K), vapor–liquid equilibrium properties up to 550 K, the MBD analysis of gas-phase water cluster up to six-body interactions, and the relative energy and the vibrational density of states of ice phases. We show that potentials developed using equivariant MLIPs allow transferability for arbitrary phases of water that remain stable in nanosecond long simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Proteus - Geology, shape, and catastrophic destruction

Least-squares fits to the two available limb profiles of Proteus yield a sphericity close to unity; the visual irregularity is due to a degree of surface roughness comparable to that of Hyperion and the smaller icy satellites. A network of streaks that can be interpreted as tectonic troughs cuts the surface of Proteus, and is organized concentrically around either one of the two nearly-coincident Proteus-Neptune of Pharos axes of symmetry. If the streaks are tectonic, they may be due to tidal stresses generated by a past change in Proteus' equilibrium orientation. The streaks may also be disruptive-stress fractures.

Croft, Steven K.↗
NASA NTRS2011

Turbulence Modeling for Shock Wave/Turbulent Boundary Layer Interactions

Accurate aerodynamic computational predictions are essential for the safety of space vehicles, but these computations are of limited accuracy when large pressure gradients are present in the flow. The goal of the current project is to improve the state of compressible turbulence modeling for high speed flows with shock wave / turbulent boundary layer interactions (SWTBLI). Emphasis will be placed on models that can accurately predict the separated region caused by the SWTBLI. These flows are classified as nonequilibrium boundary layers because of the very large and variable adverse pressure gradients caused by the shock waves. The lag model was designed to model these nonequilibrium flows by incorporating history effects. Standard one- and two-equation models (Spalart Allmaras and SST) and the lag model will be run and compared to a new lag model. This new model, the Reynolds stress tensor lag model (lagRST), will be assessed against multiple wind tunnel tests and correlations. The basis of the lag and lagRST models are to preserve the accuracy of the standard turbulence models in equilibrium turbulence, when the Reynolds stresses are linearly related to the mean strain rates, but create a lag between mean strain rate effects and turbulence when nonequilibrium effects become important, such as in large pressure gradients. The affect this lag has on the results for SWBLI and massively separated flows will be determined. These computations will be done with a modified version of the OVERFLOW code. This code solves the RANS equations on overset grids. It was used for this study for its ability to input very complex geometries into the flow solver, such as the Space Shuttle in the full stack configuration. The model was successfully implemented within two versions of the OVERFLOW code. Results show a substantial improvement over the baseline models for transonic separated flows. The results are mixed for the SWBLI assessed. Separation predictions are not as good as the baseline models, but the over prediction of the peak heat flux downstream of the reattachment shock that plagues many models is reduced.

Lillard, Randolph P.↗
NASA NTRS1991

An approximate analytical solution for interlaminar stresses in angle-ply laminates

An improved approximate analytical solution for interlaminar stresses in finite width, symmetric, angle-ply laminated coupons subjected to axial loading is presented. The solution is based upon statically admissible stress fields which take into consideration local property mismatch effects and global equilibrium requirements. Unknown constants in the admissible stress states are determined through minimization of the complementary energy. Typical results are presented for through-the-thickness and interlaminar stress distributions for angle-ply laminates. It is shown that the results represent an improved approximate analytical solution for interlaminar stresses.

Rose, Cheryl A.↗
NASA NTRS1993

An approximate solution for interlaminar stresses in composite laminates

An efficient approximate solution for interlaminar stresses in finite width, symmetric and unsymmetric laminated composites subjected to axial and/or bending loads is presented. The solution is based upon statically admissible stress fields which take into consideration local property mismatch effects and global equilibrium requirements. Unknown constants in the assumed stress states are determined through minimization of the laminate complementary energy. Typical results are presented for through-thickness and interlaminar stress distributions for angle-ply and cross-ply laminates subjected to axial loading. It is shown that the present formulation represents an improved, efficient approximate solution for interlaminar stresses.

Rose, Cheryl A.↗
DOE OSTI2020

Modeling of deformation of battery cells using thick shell element formulation

Here, we describe a new approach for modeling nonlinear deformation and stress distribution of battery cells using a new thick shell finite element formulation with a through-thickness calculation of stresses and strains that satisfy equilibrium conditions. Battery cells are transversely layered materials that contain numerous thin layers in a repeating sequence. The layers are made of materials with significantly different mechanical responses. Explicit discretization of the layers is computationally impractical except for very small domains, while homogenized material models cannot account for stress and strain variations and partition through the thickness. The new formulation allows for calculation of the transverse and interlayer stresses based on the material properties of the individual cell layers. The application to problems where the transverse stresses have strong influence is also possible.

25 ENERGY STORAGE↗
NASA NTRS1991

Nonlinear Reynolds stress model for turbulent shear flows

A nonlinear algebraic Reynolds stress model, derived using the renormalization group, is applied to equilibrium homogeneous shear flow and fully developed flow in a square duct. The model, which is quadratically nonlinear in the velocity gradients, successfully captures the large-scale inhomogeneity and anisotropy of the flows studied. The ratios of normal stresses, as well as the actual magnitudes of the stresses are correctly predicted for equilibrium homogeneous shear flow. Reynolds normal stress anisotropy and attendant turbulence driven secondary flow are predicted for a square duct. Profiles of mean velocity and normal stresses are in good agreement with measurements. Very close to walls, agreement with measurements diminishes. The model has the benefit of containing no arbitrary constants; all values are determined directly from the theory. It seems that near wall behavior is influenced by more than the large scale anisotropy accommodated in the current model. More accurate near wall calculations may well require a model for anisotropic dissipation.

Barton, J. Michael↗
NASA NTRS1974

Combustion of hydrogen-air jets in local chemical equilibrium: A guide to the CHARNAL computer program

A guide to a computer program, written in FORTRAN 4, for predicting the flow properties of turbulent mixing with combustion of a circular jet of hydrogen into a co-flowing stream of air is presented. The program, which is based upon the Imperial College group's PASSA series, solves differential equations for diffusion and dissipation of turbulent kinetic energy and also of the R.M.S. fluctuation of hydrogen concentration. The effective turbulent viscosity for use in the shear stress equation is computed. Chemical equilibrium is assumed throughout the flow.

Spalding, D. B.↗
NASA NTRS1972

Study of effects of design details on structural response to acoustic excitation

The normal mode vibration characteristics of one-dimensional and two-dimensional panel arrays were investigated analytically and experimentally. The finite element displacement method was used to formulate the structural models. The structural models include a stiffness and consistent mass matrix for thin-walled open-section beams not previously reported, and a modification of a rectangular plate bending element to include a fundamental interior mode for the element as a generalized coordinate. Provision for adding lumped masses to represent accelerometers is also included. For the one-dimensional panel, the normal mode stress resultants are obtained by integrating the equilibrium equations directly. For the two-dimensional panel arrays, the solution for the stress resultants in the cover sheet was attempted by introducing stress functions dependent upon the displacement field of the plate element. This approach, although incomplete, is a natural extension of the one-dimensional analysis for plate elements. The exerimental program which was used to verify the analysis is described and experimental results are compared with the analysis.

Rudder, F. F., Jr.↗
NASA NTRS1972

A fracture mechanics analysis of adhesive failure in a single lap shear joint.

Discussion of adhesive fracture of single lap shear joints in terms of a maximum stress criterion and an energy balance. The Goland and Reissner (1944) analysis is used to determine the stress distribution in the adhesive assembly, and the results obtained are introduced into an energy balance to determine the initiation of adhesive fracture. In the stress analysis the loads at the edges of the joint are first determined. This is a problem in which the deformation of the joint sheets must be taken into account and is solved by using the finite-deflection theory of cylindrically bent plates. Then the stress in the joint due to applied loads is determined. This problem is formulated as one in plane strain consisting of two rectangular sheets of equal thickness and unit width. With the aid of this stress analysis and the stresses obtained from the conditions of equilibrium the contributions to the energy change with crack length are calculated. The analysis performed is then compared with a maximum stress criterion for a lap joint.

Devries, K. L.↗
NASA NTRS1978

Transverse shear stiffness of laminated anisotropic shells

Equations are derived for the transverse shear stiffness of laminated anisotropic shells. Without making assumptions for thickness distribution for either transverse shear stresses or strains, constitutive equations for the transverse shear deformation theory of anisotropic heterogeneous shells are found. The equations are based on Taylor series expansions about a generic point for stress resultants and couples, identically satisfying plate equilibrium equations. These equations are used to find statically correct expressions for in-surface stresses, transverse shear stresses, and the area density of transverse shear strain energy, in terms of transverse shear stress resultants and redundants. The application of Castigliano's theorem of least work minimizes shear strain energy with respect to the redundants. Examples are presented for several laminated walls. Good agreement is found between the results and those of exact three-dimensional elasticity solutions for the cylindrical bending of a plate.

Cohen, G. A.↗
NASA NTRS1947

Determination of elastic stresses in gas-turbine disks

A method is presented for the calculation of elastic stresses in symmetrical disks typical of those of a high-temperature gas turbine. The method is essentially a finite-difference solution of the equilibrium and compatibility equations for elastic stresses in a symmetrical disk. Account can be taken of point-to-point variations in disk thickness, in temperature, in elastic modulus, in coefficient of thermal expansion, in material density, and in Poisson's ratio. No numerical integration or trial-and-error procedures are involved and the computations can be performed in rapid and routine fashion by nontechnical computers with little engineering supervision. Checks on problems for which exact mathematical solutions are known indicate that the method yields results of high accuracy. Illustrative examples are presented to show the manner of treating solid disks, disks with central holes, and disks constructed either of a single material or two or more welded materials. The effect of shrink fitting is taken into account by a very simple device.

Manson, S S↗
DOE OSTI2023

Discrete Measurements of the Least Horizontal Principal Stress from Core Data: An Application of Viscoelastic Stress Relaxation

Summary The emerging Paradox Oil Play in southeastern Utah is among the most significant unconventional plays in the western USA. The mean total undiscovered oil resources within just the Pennsylvanian Cane Creek interval of the Paradox Basin are believed to exceed 215 million barrels. However, to date, less than 5% (~9 million barrels) of the total Cane Creek resource has been produced from fewer than 40 wells, and only approximately one-half of those are horizontal wells. More than 95% of production is from the central Cane Creek Unit (CCU). Natural fractures are a key feature of many production wells, but stimulation by induced hydraulic fractures is not consistently successful. We hypothesize that more effective production in this play will rely on better fundamental characterization, especially on better quantification of the state of stress. Approximately 110 ft of core, well logs, and a diagnostic fracture injection test (DFIT) were acquired from the State 16-2 well within the CCU. With these data, we applied two methods to constrain and clarify the state of stress. The first technique, the Simpson’s coefficient method, provides lower bounds on the two horizontal principal stresses and relies on only limited data. Alternatively, the viscoelastic stress relaxation (VSR) method is used to estimate the least horizontal principal stress, building on observations that principal stresses become more isotropic as the viscous behavior of a rock is more pronounced. Results of these two methods support the hypothesis that the state of stress in the CCU of the Paradox Basin is nearly lithostatic and isotropic. Other factors consistent with this hypothesis include high formation pore pressure, which tends to reduce the possible stress states by changing the frictional failure equilibrium; lack of induced fractures in the core, which should be present in the case of stress anisotropy; and interbedded halite layers, which given their high degree of ductility, probably lead to greater VSR for the entire sedimentary package.

Energy & Fuels↗
NASA NTRS2007

An Investigation of High-Cycle Fatigue Models for Metallic Structures Exhibiting Snap-Through Response

A study is undertaken to develop a methodology for determining the suitability of various high-cycle fatigue models for metallic structures subjected to combined thermal-acoustic loadings. Two features of this problem differentiate it from the fatigue of structures subject to acoustic loading alone. Potentially large mean stresses associated with the thermally pre- and post-buckled states require models capable of handling those conditions. Snap-through motion between multiple post-buckled equilibrium positions introduces very high alternating stress. The thermal-acoustic time history response of a clamped aluminum beam structure with geometric and material nonlinearities is determined via numerical simulation. A cumulative damage model is employed using a rainflow cycle counting scheme and fatigue estimates are made for 2024-T3 aluminum using various non-zero mean fatigue models, including Walker, Morrow, Morrow with true fracture strength, and MMPDS. A baseline zero-mean model is additionally considered. It is shown that for this material, the Walker model produces the most conservative fatigue estimates when the stress response has a tensile mean introduced by geometric nonlinearity, but remains in the linear elastic range. However, when the loading level is sufficiently high to produce plasticity, the response becomes more fully reversed and the baseline, Morrow, and Morrow with true fracture strength models produce the most conservative fatigue estimates.

Przekop, Adam↗
DOE OSTI2024

Modeling stochastic fluctuations in relativistic kinetic theory

Using the information current, we develop a Lorentz-covariant framework for modeling equilibrium fluctuations in relativistic kinetic theory in the grand-canonical ensemble. The resulting stochastic theory is proven to be causal and covariantly stable, and its predictions do not depend on the choice of spacetime foliation used to define the grand-canonical probabilities. As expected, in a box containing N > 5 particles, Boltzmann’s molecular chaos postulate is broken with (almost exact) probability N -1/2 , leading to a breakdown of the Boltzmann equation in small systems. Here, we also verify that, in ultrarelativistic gases, transient hydrodynamics already accounts for at least 80% of the equilibrium fluctuations of the stress-energy tensor at a given time. Finally, we compute the correlators at nonequal times for two selected collision kernels: that of a chemically active diluted solution, and that of ultrarelativistic scalar particles self-interacting via a quartic potential. For the former, we compute the density-density correlators analytically in real space, and dehydrodynamization of the stochastic theory is proven to occur whenever the mean free path diverges at high energy.

Astronomy & Astrophysics↗
NASA NTRS1975

Calculation of shock-separated turbulent boundary layers

Numerical solutions of the complete, time-averaged conservation equations using several eddy-viscosity models for the Reynolds shear stress to close the equations are compared with experimental measurements in a compressible, turbulent separated flow. An efficient time-splitting, explicit difference scheme was used to solve the two-dimensional conservation equations. The experiment used for comparison was a turbulent boundary layer that was separated by an incident shock wave in a Mach 2.93 flow with a unit Reynolds number of 5.7 x 10 to the seventh power m. Comparisons of predicted and experimental values of surface pressure, shear stress along the wall, and velocity profiles are shown. One of the tested eddy-viscosity models which allows the shear stress to be out of equilibrium with the mean flow produces substantially better agreement with the experimental measurements than the simpler models. A tool is thereby provided for inferring additional information about the flow, such as static pressures in the stream, which might not be directly obtainable from experiments.

Baldwin, B. S.↗
NASA NTRS1977

Stress computation in displacement methods for two-material elastic media

The method of best fit strain tensors is extended to compute the stresses satisfying the conditions of equilibrium, compatibility, and constitutive relationships. It is assumed that the deflections at the mesh points have already been computed with acceptable accuracy. Results of examples presented show better accuracy than the usual procedure, in which equilibrium conditions are not enforced. Special emphasis is placed here upon two-material elastic media.

Salama, M.↗