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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

NUMERICAL MODELING OF A SOLID OXIDE FUEL CELL FOR USE IN REAL-TIME SIMULATION AND CYBER-PHYSICAL SYSTEMS

Cyber-physical systems provide a mechanism with which to investigate the physical phenomena and behavior of traditionally cost-prohibitive or otherwise fragile equipment. For the National Energy Technology Laboratory (NETL), this approach resulted in the Hybrid Performance (Hyper) facility which features a gas turbine-SOFC hybrid cycle utilizing real turbomachinery and a simulated SOFC stack. This allows for the investigation of combined cycle performance and control strategies, in an exhaustive manner, both without fear of destroying delicate state-of-the-art fuel cells, and with the full accuracy of real-world turbomachinery. Issues arose between the transient response of the SOFC model being limited to a sample time of 80 milliseconds, due to the calculation time of the SOFC model taking on average 40 milliseconds to calculate for a given timestep with spikes in calculation time reaching the 80 millisecond threshold. In order to be able to match the speed of transients from the turbomachinery and likewise better discern transient behavior, it was determined that the SOFC model must be optimized to operate at a sample time of 5 milliseconds. Therefore, it is necessary to optimize the SOFC model in order to decrease the calculation time from around 40 milliseconds, down to at the most 5 milliseconds. To do this, both the electrochemical algorithm and the thermal algorithm used to simulate the physical behavior of the SOFC are investigated to determine where improvements can be made. To this end the rootfinding numerical recipes of the electrochemical algorithm are investigated as the complex electrochemistry requires a highly iterative nested dual convergence loop to resolve the voltage-current relationship, and likewise the temporal discretization of the thermal algorithm is modified for the sake of higher accuracy and stability. Ultimately the new electrochemical algorithm featuring higher order rootfinding schemes proves to be efficient enough to reach the sub 5 millisecond target, signifying an order of magnitude reduction in calculation time, and when coupled with the new temporal discretization similar calculation time characteristics show that a fully implicit, higher order temporal discretization can also successfully be used if desired. Ultimately this result means that the cyber-physical simulation system can operate at higher sample rates, and resolve transient events at significantly higher resolution and fidelity.

Arias, Jesus↗
DOE OSTI2021

A continuum meshfree method for sandbox-style numerical modeling of accretionary and doubly vergent wedges

Here, in this study, we introduce and utilize GEOSPH, a Lagrangian particle-based continuum Smoothed Particle Hydrodynamics (SPH) code to simulate the deformation of geologic materials in sandbox-style experiments using an elastoplastic constitutive model. Due to the meshfree nature of SPH, our proposed framework is capable of handling the large deformations characteristic of sandbox-style experiments. SPH is also able to capture strain localization and discontinuities, allowing us to resolve faulting patterns emerging in the sandbox experiments. We successfully validate our SPH implementation against the benchmark experiments of Buiter and co-workers, and then apply SPH to understand the deformational processes occurring in doubly vergent orogens resultant from the S-point experimental setup and from finitely high wedge-like indenter backstops of different inclinations. We find that the topographic slope of the prowedge results from the competing processes of vertical uplift due to the indenter and forward thrusting, while the topographic slope of the retrowedge is a product of repeated shallow slope failure. Our findings show that SPH is a promising numerical method which should be added to the current palette of computational tools used by structural geologists for solving problems relating to tectonics and crustal deformation.

58 GEOSCIENCES↗
DOE OSTI2022

Effects of Fe atoms on hardening of a nickel matrix: Nanoindentation experiments and atom-scale numerical modeling

Significant hardening effect due to Fe concentrations in Ni-based alloys with face-centered-cubic structure has been studied by using a combined experimental and atomistic-based computational approach via nanoindentation tests. The obtained experimental load–displacement data for the [0 0 1] crystal orientation reached a qualitative good agreement with molecular dynamics simulations results, leading to strong evidence that the main strengthening factors are associated to sluggish dislocation diffusion, reduced defect sizes and the nucleation of tetrahedral stacking faults. Here, interstitial type prismatic dislocation loops mainly formed by $\frac{1}{6}$$\langle$1 1 2$\rangle$ Shockley dislocations are nucleated during the loading process, where their interaction leads to the formation of pyramidal shaped stacking fault which are mainly created by $\frac{1}{3}$$\langle$1 0 0$\rangle$ Hirth dislocations lines. Observing both types of defects coexisting in the same plastic deformation zone by both approaches. Reported mechanical data, measured experimentally and interpreted numerically, are also in accordance with microstructural SEM and TEM investigations.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Estimating Residual Gas Beam Loss in the BNL AGS Booster:Model, Numerical Tools, and Implications for a Polarimeter Chamber

Beamloss from residual gas scattering is calculated for a storage ring of circumference C = 200m, covering a linear magnetic rigidity ramp from B ρ inj = 1.25Tm to B ρ ext = 9.50Tm over tramp = 1.00s. Three loss mechanisms are considered: nuclear inelastic reactions, single Coulomb scattering beyond the acceptance angle of the machine, and charge-state exchange for heavy ions. Calculations are performed for protons and Au 32+ ions, the latter being the charge state delivered by the EBIS pre-injector into the BNL AGS Booster. At a baseline vacuum of P 0 = 5 × 10 −11 mbar the integrated fractional beam loss over the full ramp is negligible for protons (< 0.001%) and 33.1% for Au 32+ . The impact of a 1m polarimeter section at elevated pressure P s = 5 × 10 −9 mbar is evaluated: the proton loss remains negligible, while the Au 32+ loss rises to 45.1%, establishing the vacuum requirement for the polarimeter chamber. In the present compact approximate model, Au 32+ losses are dominated by charge exchange at injection, while proton losses are dominated by single Coulomb scattering. The design, outgassing budget, pumping strategy, and commissioning sequence for a UHV polarimeter chamber housing silicon detectors and ASICs are described in detail.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Temperature-dependent mechanical properties and crystal plasticity parameters for additively manufactured Haynes-214 alloy: Experiments and numerical modeling

Our experimental mechanical testing data demonstrated that the additively manufactured (AM) laser powder bed fusion (L-PBF) Haynes-214 alloy exhibits non-linear mechanical properties as the temperature rises from ambient to 870 °C. Crystal plasticity (CP) simulations provide an effective approach to gaining deeper insights into microstructure-property linkages under thermomechanical loading. This method can reduce the need for costly high-temperature mechanical testing while accounting for the effects of crystallographic texture and grain morphology on the mechanical behavior of AM materials. However, calibrating a CP model is time-consuming because individual simulations are computationally expensive and hundreds (or more) of iterations over parameter sets may be required. To address this issue, we have designed a machine learning-differential evolution (ML-DE) CP framework that can accurately interpolate the tensile properties of AM L-PBF Haynes-214 alloy across a wide temperature range from ambient to 870 °C, with minimal reliance on experimental data. The framework uses electron backscatter diffraction (EBSD) measurements to generate statistically equivalent microstructural volume elements to serve as inputs to the CP modeling framework. Stress–strain curves were generated from 1000 CP simulations, which serve as the training data set for the three ML regression algorithms explored: linear, extra-trees, and multi-layer perceptron. These three regression models were independently evaluated to compare their efficiency and identify the most suitable algorithm for the given problem. Results revealed that the extra-trees ML regressor outperforms the other models in both qualitative and quantitative aspects with an R 2 of 0.98. Subsequently, the differential evolution optimization approach is employed to calibrate the ML-based CP material parameters with experimental results obtained at various temperatures. Finally, temperature-dependent CP material parameters are formulated. The effectiveness and efficiency of the designed framework are validated through comparison with experimental results, demonstrating a high degree of agreement. These calibrated parametric constitutive equations enable further use of the CP model to study the deformation behavior of this alloy under a wide range of thermo-mechanical loading conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Numerical modeling of chemical looping oxidative dehydrogenation of ethane in parallel packed beds

Chemical looping oxidative dehydrogenation (CL-ODH) of ethane has the potential to be a highly efficient alternative to steam cracking for ethylene production. Accurate reactor modeling is of critical importance to efficiently scale up and optimize this new technology. This study reports a one-dimensional, heterogeneous packed bed model to simulate the CL-ODH of ethane to ethylene with a Na 2 MoO 4 -promoted CaTi 0.1 Mn 0.9 O 3 redox catalyst. Here, the overall reaction kinetics was well-described by coupling the gas-phase steam cracking of ethane with the reduction kinetics of the redox catalyst by H 2 and C 2 H 4 . The impact of H 2 on the formation rate of CO 2 byproduct from C 2 H 4 conversion was also thoroughly investigated to validate the applicability of the kinetic model under operational environments. The temperature variation within the different CL-ODH steps and the temperature distribution along the bed were also carefully considered. The accuracy of the model was validated by experiments conducted in a large lab-scale packed bed reactor (200 g catalyst loading), with an average deviation of 2.8% in terms of ethane conversion and ethylene yield. The model was subsequently used to optimize the operating parameters of the CL-ODH reactor, indicating that up to 63.7% single-pass C 2 +olefin yield can be achieved with the current redox catalyst bed whereas further optimization of the redox catalyst to inhibit C 2 H 4 activation can result in 69.4% single-pass C 2 +yield while maintaining low CO 2 selectivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

GeoMicro3D: A novel numerical model for simulating the reaction process and microstructure formation of alkali-activated slag

Highlights: • The GeoMicro3D model was innovatively developed for simulating the reaction process and microstructure formation of AAS. • In GeoMicro3D, the dissolution of slag and reactions of aqueous ions are fundamentally described in the local lattice cell. • A novel approach is proposed to speed up the nucleation simulations. • GeoMicro3D was implemented and verified with the relevant experimental data and thermodynamic calculation results. For the first time, this study developed a novel model, named GeoMicro3D, to simulate the reaction process and microstructure formation of alkali-activated slag. The GeoMicro3D model consists of four modules that are designed to simulate, respectively: (i) the initial spatial distribution of real-shape slag particles in alkaline activator, (ii) the dissolution of slag and diffusion of ions via the transition state theory and lattice Boltzmann method, respectively, (iii) the spatial distribution of reaction products using a nucleation probability theory, and (iv) the chemical reactions with thermodynamic modelling. Afterwards the GeoMicro3D model was implemented and verified. The simulation results were discussed and compared with the relevant experimental data and thermodynamic calculation results using GEMS. A good agreement was found in the comparisons, showing the strong simulation capability of GeoMicro3D.

36 MATERIALS SCIENCE↗
DOE OSTI2021

An integrated numerical model for coupled poro-hydro-mechanics and fracture propagation using embedded meshes

Integrated models for fluid-driven fracture propagation and general multiphase flow in porous media are valuable to the study and engineering of several systems, including hydraulic fracturing, underground disposal of waste, and geohazard mitigation across such applications. This work extends the coupled model multiphase flow and poromechanical model of Ren et al. (2018) to admit fracture propagation (FP). The coupled XFEM-EDFM scheme utilizes a separate fracture mesh that is embedded on a static background mesh. The onset and dynamics of fracture propagation are governed by the equivalent stress intensity factor (SIF) criterion. A domain-integral method (J integral) is applied to compute this information. Additionally, an adaptive time-marching scheme is proposed to rapidly restrict and grow temporal resolution to match the underlying time-scales. The proposed model is verified with analytical solutions, and shows the capability to accurately and adaptively co-simulate fluid transport and deformation as well as the propagation of multiple fractures.

42 ENGINEERING↗
DOE OSTI2024

Numerical modeling of electromagnetic field spatiotemporal evolution to evaluate the effects on calcium carbonate crystallization

Calcium carbonate (CaCO 3 ) scaling is a significant impediment to water systems. Electromagnetic field (EMF) treatment is a promising approach to control scaling owing to its simplicity and low or no energy requirements. However, the underlying mechanisms by which EMF impacts CaCO 3 crystallization remain unclear due to the challenges in measuring the EMFs in feed solutions and the lack of a fundamental understanding of the applied EMFs and the observed physicochemical phenomena. To fill this knowledge gap, a high-fidelity COMSOL model was first developed to simulate EMFs in bulk solutions for three alternating current-induced EMF devices with different configurations and properties. These were then integrated with experimental data to unveil the underlying mechanism by which applied EMFs alter the physicochemical processes. The study revealed that even low-strength EMFs (e.g., electric fields <0.15 V/m and magnetic fields <0.03 mT) promoted CaCO 3 precipitation in bulk solutions. The electric fields created by these EMF devices resulted in higher Lorentz force compared to their induced magnetic fields. In conclusion, the methodology of this study offers the capability to predict the effectiveness of different EMF devices in facilitating crystallization processes, and these mechanistic insights lay the foundation for the smart design of EMF devices for diverse water treatment applications.

COMSOL simulation↗
DOE OSTI2020

Enabling fast charging of lithium-ion batteries through secondary-/dual- pore network: Part II - numerical model

To increase the market share of electric vehicles, it is desirable to reduce the battery charge times, which are significantly limited by poor electrolyte transport. A high rate charging is achievable by using expensive and low energy density cells with thin electrodes. For higher energy density cells, new electrolytes with improved conductivity and diffusivity and/or electrodes with advanced architecture are required to boost the electrolyte transport, leading to a more uniform utilization of active materials. In our previous work, an analytical model was developed to investigate the effect of secondary pore network (SPN) on electrolyte transport and the configuration of SPN was optimized by enforcing equal characteristic diffusion times in through-plane and in-plane directions. Here, to evaluate the effect of SPN on the fast-charging capability of lithium-ion batteries, a 2D physics-based electrochemical model is developed with SPN in either one or both electrodes. Additionally, the effect of SPN on cell energy density and lithium plating is investigated for cells with different loadings and electrode porosities. Combining SPN with elevated charging temperatures, the model predicts that the volumetric discharge energy density of a 3 mA h/cm2 cell can reach 270 Wh/L after a 6C constant-current charging.

25 ENERGY STORAGE↗
DOE OSTI2022

Numerical modeling and parametric study of a dual purpose underground thermal battery

We report integrating thermal energy storage with building energy systems can enable flexible building electric demands at buildings to help mitigate the mismatch between electricity supply and demand. A novel building heating and cooling system that integrates a dual-source heat pump with hybrid thermal storage named dual-purpose underground thermal battery (DPUTB) has been developed for reshaping building electric demands. The proposed DPUTB integrated geothermal heat pump system is an original innovation that enables Grid-interactive Energy Efficient buildings. This paper focuses on the study of the novel DPUTB. The DPUTB works as both a thermal storage tank (an inner tank) and a ground heat exchanger (an outer tank separated from the inner tank by the insulation material). High fidelity and computationally effective models are needed to predict the performance of the novel DPUTB. This study has developed a simplified dynamic model for the DPUTB according to heat transfer and energy conservation principles and validated it by using experimental data obtained from testing a small-scale DPUTB apparatus. A parametric study was conducted to identify a design that can achieve the target thermal storage performance of load shift and energy efficiency. The parametric study results show that the inner tank shell thermal conductivity and the phase change material's melting point are the two most influencing factors on the performance of the DPUTB. One single full-size DPUTB with the identified design could provide 1-ton cooling (3.51 kW) with the supply temperature lower than 11 °C for 4 hours in summer after being fully charged in 8 hours. The inner tank filled with phase change material is for cooling thermal storage as a latent tank in the design. However, its capacity can be as high as 60 MJ as a sensible water tank for heating storage in winter. In the future study, the DPUTB model will be incorporated into the dual-source heat pump system for evaluating the overall system performance of demand side management in the long term.

25 ENERGY STORAGE↗