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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Nonlinear Interface Reduction for Time-Domain Analysis of Hurty/Craig-Bampton Superelements with Frictional Contact

Virtual prototyping in engineering design relies today on modern numerical models of contacting structures with accurate resolution of interface mechanics, which strongly affect the system-level stiffness and energy dissipation due to frictional losses. High-fidelity modeling within the localized interfaces is required to resolve local quantities of interest that may drive design decisions. The high-resolution finite element meshes necessary to resolve inter-component stresses tend to be computationally expensive, particularly when the analyst is interested in response time histories. The Hurty/Craig-Bampton (HCB) transformation is a widely used method in structural dynamics for reducing the interior portion of a finite element model while having the ability to retain all nonlinear contact degrees of freedom (DOF) in physical coordinates. These models may still require many DOF to adequately resolve the kinematics of the interface, leading to inadequate reduction and computational savings. This study proposes a novel interface reduction method to overcome these challenges by means of system-level characteristic constraint (SCC) modes and properly orthogonal interface modal derivatives (POIMDs) for transient dynamic analyses. Both SCC modes and POIMDs are computed using the reduced HCB mass and stiffness matrices, which can be directly computed from many commercial finite element analysis software. Comparison of time history responses to an impulse-type load in a mechanical beam assembly indicate that the interface-reduced model correlates well with the HCB truth model. Localized features like slip and contact area are well-represented in the time domain when the beam assembly is loaded with a broadband excitation. The proposed method also yields reduced-order models with greater critical timestep lengths for explicit integration schemes.

42 ENGINEERING↗
DOE OSTI2022

Elevated temperature contact creep and friction of nickel-based superalloys using machine learning assisted finite element analysis

Nickel-based superalloys with superior thermochemical, mechanical, and tribological properties are highly utilized for critical components in several high temperature applications such as gas turbines and nuclear reactors. Inconel 617, in particular, is considered as one of the main candidate superalloys for tribo-components in very-high-temperature gas-cooled nuclear reactors. Recent findings indicate that this alloy grows unique surface oxide especially in a high-temperature helium environment with distinctive wear, friction, and contact properties. Here, this study investigates the high temperature contact area evolution and frictional behavior of Inconel 617 using finite element simulation and provides predictive models for the contact and friction performance at different normal loads, dwell times, and temperatures. High temperature helium-aged Inconel 617 top surface properties (up to 600 °C) are utilized along with a single asperity-based deformable elastic-plastic contact model under combined normal and tangential loading. Machine learning is used to assist the finite element results and to predict friction coefficient as well as contact area evolution. While a small difference is observed in the instantaneous friction coefficient (no dwell time) for all temperatures, friction coefficient increases considerably with dwell time. This shows that the effect of contact creep for longer dwell times significantly dominants the effect of high temperature variation in basic mechanical parameters such as modulus and yield strength. It is found that increasing temperature and dwell times lead to the friction coefficient increase, yet the dominance of dwell time effects decreases at higher temperatures and loads. While the analysis is presented for Inconel 617, the methodology is easy to be generalized and can be applied to other HT alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Big Hill Geomechanical Analysis Using M-D Viscoplastic Material Model

The integrity of wellbores at the interbed between the caprock and salt is a serious concern in the Big Hill site. For the remediation and life extension of wellbores, more accurate predictions from the global model are needed. The Big Hill global model is improved using the M-D viscoplastic contact surface model and the mesh containing the interbed layer with contact surfaces between the salt and caprock layers, and fault blocks in overburden and caprock layers. The model calibration has been performed based on the cavern volumetric closures obtained from the Caveman calculations. The results agree well from 1991 to the early 2000s. The difference starts to widen after that, it might be because of frequent fluid movement and raw water injection. Therefore, the predictions from this improved model could be used to examine the structural integrity of caverns in Big Hill salt dome.

42 ENGINEERING↗
DOE OSTI2020

A hybrid calibration approach to Hertz-type contact parameters for discrete element models

This study aims at providing a hybrid calibration framework to estimate Hertz-type contact parameters (particle-scale shear modulus and Poisson ratio) for both two-dimensional and three-dimensional discrete element modelling (DEM). On the basis of statistically isotropic granular packings, a set of analytical formulae between macroscopic material parameters (Young modulus and Poisson ratio) and particle-scale Hertz-type contact parameters for granular systems are derived under small-strain isotropic stress conditions. However, the derived analytical solutions are only estimated values for general models. By viewing each DEM modelling as an implicit mathematical function taking the particle-level parameters as independent variables and employing the derived analytical solutions as the initial input parameters, an automatic iterative scheme is proposed to obtain the calibrated parameters with higher accuracies. Considering highly nonlinear features and discontinuities of the macro-micro relationship in Hertz-based discrete element models, the adaptive moment estimation algorithm is adopted in this study because of its capacity of dealing with noise gradients of cost functions. Here, the proposed method is validated with several numerical cases including randomly distributed monodisperse and polydisperse packings. Noticeable improvements in terms of calibration efficiency and accuracy have been made.

Constitutive law↗
DOE OSTI2023

Separation of volatile organic contaminants from water using a direct-contact dehumidifier: An experimental study and modeling

A packed-bed, direct-contact dehumidifier (PB-DCD) has been developed to selectively condense water from a gaseous mixture of organic contaminants. In this process, hot air is humidified by mixing with wastewater vapor in a static mixer and is dehumidified by subcooled fresh water passing through the PB-DCD in a counter-current configuration. The goal of this study is to understand the relationship between various operating parameters and how they affect separation of isopropyl alcohol (IPA) from the gaseous mixture with the purpose of expanding the investigation to other contaminants in the future. The process has been successfully used to separate IPA from wastewater. Different parameters including the concentration of IPA in water, feed temperature, air-to-vapor ratio, and cooling-water-to-vapor mass ratio, as well as residence time were examined to determine their influence on contaminant separation and clean water recovery rate. The Buckingham Pi theorem was applied to reduce the number of studying variables by generating non-dimensional groups. Experiments were performed to determine the relationship between the non-dimensional parameters and model mass transfer in the system. Mass transfer coefficients for multicomponent gaseous mixture condensation in a packed-bed direct contact condenser column are calculated and a modified correlation of mass transfer is developed. The parameters of the mass transfer model are obtained from operating conditions of the PB-DCD, stream conditions and thermodynamic properties. A modified Sherwood correlation is developed to predict IPA separation from a gaseous mixture consisting of air, water, and IPA. The modified Sherwood correlation is applied to successfully predict the Sherwood number with a mean absolute error equal to 6.6 %. According to the experimental results, the maximum IPA separation achieved was 76.3 %, which corresponds to a water recovery rate of 58.7 %.

42 ENGINEERING↗
DOE OSTI2021

Effect of workpiece curvature on the tool influence function during hemispherical sub-aperture tool glass polishing

The influence of workpiece curvature on the tool influence function spot during polishing of fused silica glass with cerium oxide slurry, while using a rotating hemispherical pad-foam tool for a wide variety of process conditions (tool displacement, inclination angle, and rotation rate), has been investigated. (Workpiece curvature ranged from 500 mm radius concave to 43 mm radius convex.) The TIF spot decreases in diameter and increases in the peak removal rate on more convex workpieces. In contrast, the TIF spot increases both in diameter and peak removal rate on more concave workpieces. For the range of workpiece curvatures investigated, both the spot size and the peak removal rate changed significantly, as much as 2 times. An elastic sphere–sphere contact mechanics model, which utilizes both a modified displacement (that leads to a change in the applied load) as well as a mismatch factor (that influences the pressure distribution shape), has been developed. Furthermore, the model was validated using both offline load-displacement measurements and finite-element analysis simulations. The model quantitatively describes the measured change in the relative contact diameter and relative pressure distribution, as well as semiquantitively describes the change in the relative volumetric removal rate on a large variety of TIF spots. The change in the volumetric removal rate for convex workpieces is a result of the balance between a decreasing spot size (reducing removal) and an increasing peak pressure (increasing removal), which usually results in relatively small changes in volumetric removal. In the case of concave workpieces, the volumetric removal rate change is also governed by a similar balance, but the spot size increase contribution dominates, resulting in a significant increase in volumetric removal rate. Understanding these trends can enable methods to add greater determinism during the fabrication of freeform optics by adjusting polishing parameters (such as dwell time) while the tool translates along a workpiece surface with different local curvatures.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Microscale mechanical modeling of deformable geomaterials with dynamic contacts based on the numerical manifold method

Abstract Micromechanical modeling of geomaterials is challenging because of the complex geometry of discontinuities and potentially large number of deformable material bodies that contact each other dynamically. In this study, we have developed a numerical approach for micromechanical analysis of deformable geomaterials with dynamic contacts. In our approach, we detect contacts among multiple blocks with arbitrary shapes, enforce different contact constraints for three different contact states of separated, bonded, and sliding, and iterate within each time step to ensure convergence of contact states. With these features, we are able to simulate the dynamic contact evolution at the microscale for realistic geomaterials having arbitrary shapes of grains and interfaces. We demonstrate the capability with several examples, including a rough fracture with different geometric surface asperity characteristics, settling of clay aggregates, compaction of a loosely packed sand, and failure of an intact marble sample. With our model, we are able to accurately analyze (1) large displacements and/or deformation, (2) the process of high stress accumulated at contact areas, (3) the failure of a mineral cemented rock samples under high stress, and (4) post-failure fragmentation. The analysis highlights the importance of accurately capturing (1) the sequential evolution of geomaterials responding to stress as motion, deformation, and high stress; (2) large geometric features outside the norms (such as large asperities and sharp corners) as such features can dominate the micromechanical behavior; and (3) different mechanical behavior between loosely packed and tightly packed granular systems.

58 GEOSCIENCES↗
DOE OSTI2020

BISON Methods and Contact Algorithms

This paper reviews five critical algorithms for BISON’s simulation of nuclear fuel: the burnup model, the coolant channel model, fuel cracking models, mechanical contact, and thermal contact.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Lattice Boltzmann Modeling of Drying of Porous Media Considering Contact Angle Hysteresis

Drying of porous media is governed by a combination of evaporation and movement of the liquid phase within the porous structure. Contact angle hysteresis induced by surface roughness is shown to influence multi-phase flows, such as contact line motion of droplet, phase distribution during drainage and coffee ring formed after droplet drying in constant contact radius mode. However, the influence of contact angle hysteresis on liquid drying in porous media is still an unanswered question. Lattice Boltzmann model (LBM) is an advanced numerical approach increasingly used to study phase change problems including drying. In this paper, based on a geometric formulation scheme to prescribe contact angle, we implement a contact angle hysteresis model within the framework of a two-phase pseudopotential LBM. The capability and accuracy of prescribing and automatically measuring contact angles over a large range are tested and validated by simulating droplets sitting on flat and curved surfaces. Afterward, the proposed contact angle hysteresis model is validated by modeling droplet drying on flat and curved surfaces. Then, drying of two connected capillary tubes is studied, considering the influence of different contact angle hysteresis ranges on drying dynamics. Finally, the model is applied to study drying of a dual-porosity porous medium, where phase distribution and drying rate are compared with and without contact angle hysteresis. The proposed model is shown to be capable of dealing with different contact angle hysteresis ranges accurately and of capturing the physical mechanisms during drying in different porous media including flat and curved geometries.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Modeling protein structures from predicted contacts with modern molecular dynamics potentials: accuracy, sensitivity, and refinement

Protein structure prediction has become increasingly popular and successful in recent years. An essential step for fragment-free, template-free methods is the generation of a final three-dimensional protein model from a set of predicted amino acid contacts that are often described by interresidue pairwise atomic distances. Here we explore the use of modern, open-source molecular dynamics (MD) engines, which have been continually developed over the last three decades with all-atom Hamiltonians to model biomolecular structure and dynamics, to generate accurate protein structures starting from a set of inferred pairwise distances. Additionally, the ability of MD empirical physical potentials to correct inaccuracies in the predicted geometries is tested. We rigorously characterize the effect of modeling parameters on results, the effect of different amounts of error in the predicted distances on the final structures, and test the ability of post-processing analysis to sort the best models out of a set of statistical replicas. We find that with exact distances and with noisy distances, the method can produce excellent structural models, and that the molecular dynamics force field seems to help correct errors in distance predictions, resisting the effects of applied noise.

Davidson, Russ↗
DOE OSTI2020

Wettability Effects on Falling Film Flow and Heat Transfer Over Horizontal Tubes in Jet Flow Mode

The performance of a falling-film heat exchanger is strongly linked to the surface characteristics and the heat transfer processes that take place over the tubes. The primary aim of this numerical study is to characterize the influence of surface wettability on the film flow behavior and its associated surface heat transfer in the jet-flow mode. Volume of fluid (VOF) based simulations are carried out for horizontal tubes with different surface wettabilities. The wettability of the tube surfaces is represented using the Kistler's dynamic contact angle model. Surface wettability effects ranging from superhydrophilic to superhydrophobic are studied by varying the equilibrium contact angle from 2 deg to 175 deg. Two different liquid mass flow rates of 0.06 and 0.18 kg/m-s corresponding to the inline and staggered jet flow modes are studied. Results are presented in terms of the liquid film thickness, the contact areas between the different phases (solid–liquid and liquid–air), and the heat transfer coefficient or Nusselt number. The resistance imposed by the increasing contact angles inhibits the extent of the liquid spreading over the tube surface, and this, in turn, influences the liquid film thickness, and the wetted area of the tube surface. A significant decrement in the heat transfer rate from the tube surfaces was observed as the equilibrium contact angle increased from 2 deg to 175 deg. The local distributions of the Nusselt number over the tube surface are strongly influenced by the flow recirculation in the liquid bulk.

Engineering↗
DOE OSTI2025

Toward extracting scattering phase shift from integrated correlation functions. III. Coupled channels

The formalism developed in the preceding papers that connects integrated correlation function of a trapped two-particle system to infinite volume scattering phase shift is further extended to coupled-channel systems in the present work. Using a trapped nonrelativistic two-channel system as an example, a new relation is derived that retains the same structure as in the single channel, and has explicit dependence on the phase shifts in both channels but not on the inelasticity. The relation is illustrated by a exactly solvable coupled-channel quantum mechanical model with contact interactions. It is further validated by path integral Monte Carlo simulation of a quasi-one-dimensional model that can admit general interaction potentials. In all cases, we found rapid convergence to the infinite volume limit as the trap size is increased, even at short times, making it potentially a good candidate to overcome signal-to-noise issues in Monte Carlo applications. Published by the American Physical Society 2025

Guo, Peng (ORCID:0000000265660881)↗
DOE OSTI2023

Combining pairwise structural similarity and deep learning interface contact prediction to estimate protein complex model accuracy in CASP15

Abstract Estimating the accuracy of quaternary structural models of protein complexes and assemblies (EMA) is important for predicting quaternary structures and applying them to studying protein function and interaction. The pairwise similarity between structural models is proven useful for estimating the quality of protein tertiary structural models, but it has been rarely applied to predicting the quality of quaternary structural models. Moreover, the pairwise similarity approach often fails when many structural models are of low quality and similar to each other. To address the gap, we developed a hybrid method (MULTICOM_qa) combining a pairwise similarity score (PSS) and an interface contact probability score (ICPS) based on the deep learning inter‐chain contact prediction for estimating protein complex model accuracy. It blindly participated in the 15th Critical Assessment of Techniques for Protein Structure Prediction (CASP15) in 2022 and performed very well in estimating the global structure accuracy of assembly models. The average per‐target correlation coefficient between the model quality scores predicted by MULTICOM_qa and the true quality scores of the models of CASP15 assembly targets is 0.66. The average per‐target ranking loss in using the predicted quality scores to rank the models is 0.14. It was able to select good models for most targets. Moreover, several key factors (i.e., target difficulty, model sampling difficulty, skewness of model quality, and similarity between good/bad models) for EMA are identified and analyzed. The results demonstrate that combining the multi‐model method (PSS) with the complementary single‐model method (ICPS) is a promising approach to EMA.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Mortar-based Cohesive Zone Model with Application to TRISO Particle Debonding

The U.S. Department of Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program aims to develop predictive capabilities by applying computational methods to the analysis and design of advanced reactor and fuel cycle systems. This program has been providing engineering-scale support for the development of BISON, a high-fidelity and high-resolution fuel performance tool. This report outlines work towards the development of an integrated, mortar-based cohesive zone framework with mechanical contact. We model debonding of tri-structural isotropic (TRISO) layers using a mortar approach, extending the framework used for mechanical contact, using weighted quantities. A bilinear mixed mode traction approach, already used in Jiang et al. (2021), is applied analogously herein to model debonding between TRISO particle layers. The examples include the debonding of the inner pyrolytic carbon (IPyC) from the silicon carbide (SiC) layers, as well as partial and full debonding of the buffer from the IPyC layers. Both 2D and 3D examples are utilized to demonstrate the superior numerical performance of the new mortar approach, which allows for modeling arbitrarily meshed interfaces (i.e., non-matching discretizations).

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Demonstration and Verification of Thermo-Mechanical Bowing in a Limited Free-Bow SFR Concept Using MOOSE

Core bowing due to thermal gradients and irradiation induced swelling and creep introduces significant reactivity feedback effects in liquid metal-cooled fast spectrum reactors. During startup, normal operations, and transient events, differential thermal and flux gradients cause expansion, creep, and swelling, which results in bowing in preferential directions depending on local material properties and load-pad and restraint-ring design. The bowing phenomenon produces negative reactivity during accident conditions provided the restraint system has been properly designed to optimally guide the deformation outwards in the active core region. Under the Department of Energy Nuclear Energy Advanced Modeling and Simulation program, a Multiphysics Object Oriented Simulation Environment (MOOSE)-based multiphysics approach to model core bowing is being developed. The present work expands on previous modeling of simpler International Atomic Energy Agency (IAEA) verification problems with these tools by modeling IAEA Verification Problem 4, which involves a symmetric sector of a reactor core with ducted assemblies undergoing differential thermal expansion due to thermal gradients bowing outward with duct-to-duct contact. This model is available on the National Reactor Innovation Center Virtual Test Bed repository. This example was verified against benchmark participant results, which includes bowing deformation evaluation and duct-to-duct interactions at load pads with mechanical contact.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Insights on the continuous representations of piecewise-smooth nonlinear systems: limits of applicability and effectiveness

Dynamical systems subject to intermittent contact are often modeled with piecewise-smooth contact forces. However, the discontinuous nature of the contact can cause inaccuracies in numerical results or failure in numerical solvers. Representing the piecewise contact force with a continuous and smooth function can mitigate these problems, but not all continuous representations may be appropriate for this use. Here, five representations used by previous researchers (polynomial, rational polynomial, hyperbolic tangent, arctangent, and logarithm-arctangent functions) are studied to determine which ones most accurately capture nonlinear behaviors including super- and subharmonic resonances, multiple solutions, and chaos. The test case is a single-DOF forced Duffing oscillator with freeplay nonlinearity, solved using direct time integration. This work intends to expand on past studies by determining the limits of applicability for each representation and what numerical problems may occur.

42 ENGINEERING↗
DOE OSTI2026

Pre-metered coating flow models with Goma 7: Workflow Tutorial

Tutorials for modeling of slot-die and slide-die coating flows with Goma 7, an open source finite element code, are presented. The tutorials cover the workflow to attaining steady state solutions for these flows, and continuation strategies for navigating the operating windows. Advanced topics of coating window prediction, automated multiparameter continuation, non-Newtonian rheology, dynamic contact line modeling, and some more solution strategies are also covered.

08 HYDROGEN↗