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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 OSTI2018

TOUGH3 User’s Guide, Version 1.0

TOUGH3 is a general-purpose numerical simulator for multi-dimensional fluid and heat flows of multiphase, multicomponent fluid mixtures in porous and fractured media. It is developed as an enhanced, more efficient version of the TOUGH2 suite of codes. The present report provides a summary of the mathematical models and numerical methods, discusses new user features, and gives complete specifications for preparing input data. It also includes a quick start guide to TOUGH3 that describes how to install the code, set up the problem, execute the simulation, and analyze the output. To make this report self-contained, we include much of the material that was covered in the TOUGH2 user’s guide (Pruess et al., 2012).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

An immersed boundary method for fluid–structure interaction with compressible multiphase flows

This paper presents a two-dimensional immersed boundary method for fluid–structure interaction with compressible multiphase flows involving large structure deformations. This method involves three important parts: flow solver, structure solver and fluid–structure interaction coupling. In the flow solver, the compressible multiphase Navier–Stokes equations for ideal gases are solved by a finite difference method based on a staggered Cartesian mesh, where a fifth-order accuracy Weighted Essentially Non-Oscillation (WENO) scheme is used to handle spatial discretization of the convective term, a fourth-order central difference scheme is employed to discretize the viscous term, the third-order TVD Runge–Kutta scheme is used to discretize the temporal term, and the level-set method is adopted to capture the multi-material interface. In this work, the structure considered is a geometrically non-linear beam which is solved by using a finite element method based on the absolute nodal coordinate formulation (ANCF). The fluid dynamics and the structure motion are coupled in a partitioned iterative manner with a feedback penalty immersed boundary method where the flow dynamics is defined on a fixed Lagrangian grid and the structure dynamics is described on a global coordinate. We perform several validation cases (including fluid over a cylinder, structure dynamics, flow induced vibration of a flexible plate, deformation of a flexible panel induced by shock waves in a shock tube, an inclined flexible plate in a hypersonic flow, and shock-induced collapse of a cylindrical helium cavity in the air), and compare the results with experimental and other numerical data. The present results agree well with the published data and the current experiment. Finally, we further demonstrate the versatility of the present method by applying it to a flexible plate interacting with multiphase flows.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Modeling and simulation of multiphase flows

This presentation provides an overview of the National Energy Technology Laboratory’s (NETL) multiphase computational fluid dynamics codes. The highly successful Multiphase Flows with Interphase eXchanges (MFIX) suite has been used to model a wide range of applications including post-combustion carbon capture, bioreactor optimization, and bio-FCC regeneration. MFIX-Exa, a state-of-the-art CFD code, developed under DOE’s Exascale Computing Project, is built on the AMReX software framework (https://amrex-codes.github.io/) and is designed to leverage modern accelerator-based compute architectures. This presentation further reviews the underlying physical models of both MFIX and MFIX-Exa and contrasts their similarities and differences. Examples of past and present CFD simulations will illustrate how scientific computing at NETL is being used not only for scientific exploration but also for design, optimization and scale-up of multiphase flow devices.

Musser, Jordan [NETL]↗
NASA NTRS1991

Theoretical and computational dynamics of a compressible flow

An introduction to the theoretical and computational fluid dynamics of a compressible fluid is presented. The general topics addressed include: thermodynamics and physical properties of compressible fluids; 1D flow of an inviscid compressible fluid; shock waves; fundamental equations of the dynamics of a compressible inviscid non-heat-conducting and radiating fluid, method of small perturbations, linearized theory; 2D subsonic steady potential flow; hodograph and rheograph methods, exact solutions of 2D insentropic steady flow equations, 2D steady transonic and hypersonic flows, method of characteristics, linearized theory of 3D potential flow, nonlinear theory of 3D compressibe flow, anisentropic (rotational) flow of inviscid compressible fluid, electromagnetogasdynamics, multiphase flows, flows of a compressible fluid with transport phenomena.

Pai, Shih-I↗
DOE OSTI2018

Beyond the standard two-film theory: Computational fluid dynamics simulations for carbon dioxide capture in a wetted wall column

The standard two-film theory (STFT) is a diffusion-based mechanism that can be used to describe gas mass transfer across liquid film. Fundamental assumptions of the STFT impose serious limitations on its ability to predict mass transfer coefficients. To better understand gas absorption across liquid film in practical situations, a multiphase computational fluid dynamics (CFD) model fully equipped with mass transport and chemistry capabilities has been developed for solvent-based carbon dioxide (CO2) capture to predict the CO2 mass transfer coefficient in a wetted wall column. The hydrodynamics is modeled using a volume of fluid method, and the diffusive and reactive mass transfer between the two phases is modeled by adopting a one-fluid formulation. We demonstrate that the proposed CFD model can naturally account for the influence of many important factors on the overall mass transfer that cannot be quantitatively explained by the STFT, such as the local variation in fluid velocities and properties, flow instabilities, and complex geometries. The CFD model also can predict the local mass transfer coefficient variation along the column height, which the STFT typically does not consider.

Wang, Chao↗
DOE OSTI2016

The NETL MFiX Suite of multiphase flow models: A brief review and recent applications of MFiX-TFM to fossil energy technologies

Here, the MFiX suite of multiphase computational fluid dynamics (CFD) codes is being developed at U.S. Department of Energy's National Energy Technology Laboratory (NETL). It includes several different approaches to multiphase simulation: MFiX-TFM, a two-fluid (Eulerian–Eulerian) model; MFiX-DEM, an Eulerian fluid model with a Lagrangian Discrete Element Model for the solids phase; and MFiX-PIC, Eulerian fluid model with Lagrangian particle ‘parcels’ representing particle groups. These models are undergoing continuous development and application, with verification, validation, and uncertainty quantification (VV&UQ) as integrated activities. After a brief summary of recent progress in the verification, validation and uncertainty quantification (VV&UQ), this article highlights two recent accomplishments in the application of MFiX-TFM to fossil energy technology development. First, recent application of MFiX to the pilot-scale KBR TRIG™ Transport Gasifier located at DOE's National Carbon Capture Center (NCCC) is described. Gasifier performance over a range of operating conditions was modeled and compared to NCCC operational data to validate the ability of the model to predict parametric behavior. Second, comparison of code predictions at a detailed fundamental scale is presented studying solid sorbents for the post-combustion capture of CO 2 from flue gas. Specifically designed NETL experiments are being used to validate hydrodynamics and chemical kinetics for the sorbent-based carbon capture process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A reacting multiphase computational flow model for 2,3-butanediol synthesis in industrial-scale bioreactors

The microbe, Zymomonas mobilis, can efficiently convert sugars to 2,3 butanediol (BDO), an important intermediate for downstream chemical products, only in a well-controlled microaerated environment. However, controlling oxygen distribution in industrial-scale bioreactors is challenging, and at-scale BDO production is hard to optimize using traditional engineering methods. This study takes a step towards addressing this problem through a computational model for reacting multiphase flows in large-scale bioreactors. A phenomenological metabolic model was first developed and validated against experiments, and then it was coupled to a multiphase computational fluid dynamics (CFD) solver using a subcycling algorithm for simulating long conversion times (~30 hours). Large-scale (~500 m 3 ) bubble column simulations using this coupled approach demonstrated a 25% improvement in BDO yield with low sparging rates (0.002 m/s) and low height-to-diameter ratio (0.875) compared to a baseline bubble column (35 m height, 5 m diameter) with a superficial gas velocity of 0.06 m/s.

09 BIOMASS FUELS↗
DOE OSTI2013

Sub-grid drag models for horizontal cylinder arrays immersed in gas-particle multiphase flows

Immersed cylindrical tube arrays often are used as heat exchangers in gas-particle fluidized beds. In multiphase computational fluid dynamics (CFD) simulations of large fluidized beds, explicit resolution of small cylinders is computationally infeasible. Instead, the cylinder array may be viewed as an effective porous medium in coarse-grid simulations. The cylinders' influence on the suspension as a whole, manifested as an effective drag force, and on the relative motion between gas and particles, manifested as a correction to the gas-particle drag, must be modeled via suitable sub-grid constitutive relationships. In this work, highly resolved unit-cell simulations of flow around an array of horizontal cylinders, arranged in a staggered configuration, are filtered to construct sub-grid, or `filtered', drag models, which can be implemented in coarse-grid simulations. The force on the suspension exerted by the cylinders is comprised of, as expected, a buoyancy contribution, and a kinetic component analogous to fluid drag on a single cylinder. Furthermore, the introduction of tubes also is found to enhance segregation at the scale of the cylinder size, which, in turn, leads to a reduction in the filtered gas-particle drag.

Computational fluid dynamics (CFD), Cylinders, Fil↗
NASA NTRS1994

Atomization simulations using an Eulerian-VOF-Lagrangian method

This paper summarizes the technical development and validation of a multiphase computational fluid dynamics (CFD) numerical method using the volume-of-fluid (VOF) model and a Lagrangian tracking model which can be employed to analyze general multiphase flow problems with free surface mechanism. The gas-liquid interface mass, momentum and energy conservations are modeled by continuum surface mechanisms. A new solution method is developed such that the present VOF model can be applied for all-speed flow regimes. The objectives of the present study are to develop and verify the fractional volume-of-fluid cell partitioning approach into a predictor-corrector algorithm and to demonstrate the effectiveness of the present innovative approach by simulating benchmark problems including the coaxial jet atomization.

Chen, Yen-Sen↗
NASA NTRS1995

Numerical modeling of spray combustion with an advanced VOF method

This paper summarizes the technical development and validation of a multiphase computational fluid dynamics (CFD) numerical method using the volume-of-fluid (VOF) model and a Lagrangian tracking model which can be employed to analyze general multiphase flow problems with free surface mechanism. The gas-liquid interface mass, momentum and energy conservation relationships are modeled by continuum surface mechanisms. A new solution method is developed such that the present VOF model can be applied for all-speed flow regimes. The objectives of the present study are to develop and verify the fractional volume-of-fluid cell partitioning approach into a predictor-corrector algorithm and to demonstrate the effectiveness of the present approach by simulating benchmark problems including laminar impinging jets, shear coaxial jet atomization and shear coaxial spray combustion flows.

Chen, Yen-Sen↗
DOE OSTI2021

TOUGH-RFPA: Coupled thermal-hydraulic-mechanical Rock Failure Process Analysis with application to deep geothermal wells

This paper presents a coupled thermal-hydraulic-mechanical (THM) model for simulating failure processes in geological media. The coupling between stress/strain and heat transfer describing how thermal expansion affects stress is based on the theory of thermo-elasticity. Additionally, the coupling between stress/strain and fluid flow describing how pore-pressure affects stress is governed by Biot's consolidation theory. Stress/strain-dependent porosity/permeability/capillary-pressure defines the influence of stress on fluid flow and thermal fields. The THM model is implemented in the solver module that links the multiphase, multicomponent fluid flow simulator TOUGH2 with the geomechanical simulator RFPA (Rock Failure Process Analysis), which is based on the concept that heterogeneity leads to non-linearity and progressive failure behavior. Capability of TOUGH-RFPA simulator was verified by two benchmark problems related to hydraulic-mechanical and thermal-mechanical response in a hollow cylinder. Then the applicability of TOUGH-RFPA was demonstrated for modeling cooling-induced damage around a very deep geothermal well with mesoscopic heterogeneous properties, which showed complex damage evolution and fracturing during well cooling and fluid pressurization.

42 ENGINEERING↗
DOE OSTI2016

Final report of “A Detailed Study of the Physical Mechanisms Controlling CO2-Brine Capillary Trapping in the Subsurface” (University of Arizona, DE-SC0006696)

Carbon capture and storage (CCS) of carbon dioxide emissions generated by production or combustion of fossil fuels is a technologically viable means to reduce the build-up of CO2 in the atmosphere and oceans. Using advantages of scale and location, CCS is particularly suitable for large point sources near ubiquitous deep saline aquifers, depleted gas reservoirs, or at production reservoirs for enhanced oil recovery (EOR). In the BES-funded research project, Oregon State University (OSU) carried out capillary trapping experiments with proxy fluids that mimic the properties of the scCO2/brine system under ambient temperatures and pressures, and successfully developed a unique and novel x-ray compatible, high-pressure, elevated temperature setup to study the scCO2/brine system under challenging reservoir conditions. Both methodologies were applied to a variety of porous media, including synthetic (glass bead) and geologic (Bentheimer sandstone) materials. The University of Arizona (UA) developed pore-scale lattice Boltzmann (LB) models which are able to handle the experimental conditions for proxy fluids, as well as the scCO2/brine system, that are capable of simulating permeability in volumes of tens of millions of fluid elements. We reached the following summary findings (main institute indicated): 1. (OSU/UA) To understand capillary trapping in a multiphase fluid-porous medium system, the system must be analyzed from a pore-scale force balance perspective; trapping can be enhanced by manipulating wetting and nonwetting phase fluid properties. 2. (OSU) Pore-scale fluid connectivity and topology has a clear and direct effect on nonwetting phase capillary trapping efficiency. 3. (OSU) Rock type and flow regime also have a pronounced effects on capillary trapping. 4. (OSU/UA) There is a predictable relationship between NWP connectivity and NWP saturation, which allows for development of injection strategies that optimize trapping. The commonly used Land model (Land, 1968) does not predict amount of trapped NWP accurately. 5. (UA) There are ambiguities regarding the segmentation of large-volume gray-scale CT data into pore-volumes suitable for pore-scale modeling. Simulated permeabilities vary by three orders of magnitude and do not resemble observed values very well. Small-volume synchrotron-based CT data (such as produced by OSU) does not suffer significantly from segmentation ambiguities. 6. (UA) A standard properly parameterized Shan-Chen model LB model is useful for simulating porous media with proxy fluids as well as the scCO2/brine system and produces results that are consistent with tomographic observations. 7. (UA) A LB model with fluid-interactions defined by a (modified) Peng-Robinson Equation of State is able to handle the scCO2/brine system with variable solid phase wettability. This model is numerically stable at temperatures between 0 and 250 °C and pressures between 3 and 50 MPa, and produces appropriate densities above the critical point of CO2 and exhibits three-phase separation below. Based on above findings OSU and UA have proposed continued experimentation and pore-scale modeling of the scCO2/brine system. The reported research has extensively covered capillary trapping using proxy fluids, but due to limited beam-time availability we were unable to apply our high-pressure CO2 setup to sufficient variation in fluid properties, and initial scCO2 connectivity. New data will also allow us to test, calibrate and apply our LB models to reservoir conditions beyond those that are currently feasible experimentally. Such experiments and simulations will also allow us to provide information how suitable proxy fluids are for the scCO2/brine system. We believe it would be worthwhile to pursue the following new research questions: 1. What are the fundamental differences in the physics underlying capillary trapping at ambient vs. supercritical conditions? 2. Do newly developed pore-scale trapping interactions and relationships translate to continuum scales? A motivation for these questions was elaborated in “Capillary Trapping of Super-Critical CO2: Linking Pore and Continuum Scales to Verify new Relationships” that was submitted to DOE-BES in 2015.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2026

Differentiable multiphase flow model for physics-informed machine learning in reservoir pressure management

Accurate subsurface reservoir pressure control is extremely challenging due to geological heterogeneity and multiphase fluid-flow dynamics. Predicting behavior in this setting relies on high-fidelity physics-based simulations that are computationally expensive. Yet, the uncertain, heterogeneous properties that control these flows make it necessary to perform many of these expensive simulations, which is often prohibitive. To address these challenges, we introduce a physics-informed machine learning workflow that couples a fully differentiable multiphase flow simulator, which is implemented in the DPFEHM framework with a convolutional neural network (CNN). The CNN learns to predict fluid extraction rates from heterogeneous permeability fields to enforce pressure limits at critical reservoir locations. By incorporating transient multiphase flow physics into the training process, our method enables more practical and accurate predictions for realistic injection-extraction scenarios compared to previous works. To speed up training, we pretrain the model on single-phase, steady-state simulations and then finetune it on full multiphase scenarios, which dramatically reduces the computational cost. We demonstrate that high-accuracy training can be achieved with fewer than three thousand full-physics multiphase flow simulations – compared to previous estimates requiring up to ten million. This drastic reduction in the number of simulations is achieved by leveraging transfer learning from much less expensive single phase simulations.

25 ENERGY STORAGE↗
DOE OSTI2014

Compressible, multiphase semi-implicit method with moment of fluid interface representation

A unified method for simulating multiphase flows using an exactly mass, momentum, and energy conserving Cell-Integrated Semi-Lagrangian advection algorithm is presented. The deforming material boundaries are represented using the moment-of-fluid method. Our new algorithm uses a semi-implicit pressure update scheme that asymptotically preserves the standard incompressible pressure projection method in the limit of infinite sound speed. The asymptotically preserving attribute makes the new method applicable to compressible and incompressible flows including stiff materials; enabling large time steps characteristic of incompressible flow algorithms rather than the small time steps required by explicit methods. Moreover, shocks are captured and material discontinuities are tracked, without the aid of any approximate or exact Riemann solvers. As a result, wimulations of underwater explosions and fluid jetting in one, two, and three dimensions are presented which illustrate the effectiveness of the new algorithm at efficiently computing multiphase flows containing shock waves and material discontinuities with large “impedance mismatch.”

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Development of a Multiphase Adjoint Capability in OpenFOAM

Thermal hydraulic predictions of flow regimes within nuclear reactor cores require significant computational resources and accuracy to ensure that the core design does not violate the thermal limits of materials. Multiphase computational fluid dynamics (CFD) has become a valuable computational capability for predicting flow characteristics as they relate to applications such as nuclear reactor safety and mixing phenomena around spacer grids within fuel assemblies. Multiphase CFD requires closure relationships for both the effects of turbulence as well as the transfer of mass, momentum, and energy between phases. Understanding the sensitivity of the parameters used in closure relationships is important for improving accuracy, but performing rigorous sensitivity analysis is computationally expensive. Adjoint mathematics have been utilized for reactor physics and fluid dynamics applications with respect to verification, sensitivity analysis, adaptive mesh refinement, and optimization. The usage of adjoint methods to predict the sensitivities of a variety of closure relationship parameters within a given problem has been shown to return sensitivity responses with significantly fewer computations than normal 'large-scale' methods. As the complexity of multiphase CFD methods increases, the demand for accurate verification tools and improvements in computational efficiency also increases, making the development of adjoint capabilities an attractive option. Closure relationships that describe interphase momentum physics in multiphase CFD modelling rely heavily on prescribed constants determined from experimental data. Due to the computational efficiency of an adjoint approach, the time to derive these closure relationships could be dramatically reduced, and data assimilation techniques could be used to return probability density functions of closure models derived using experimental data. This work develops a multiphase adjoint capability for the Eulerian-Eulerian two field, two phase equations. Specifically, the adjoint capability has been developed for the sub-cooled nucleate boiling solver boilEulerFoam developed by Dr. Nam Dinh of NC State University within the open-source CFD library OpenFOAM.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

Evaluating the Practicability of Multiphase CFD for BWR Fuel Assembly Analysis

Multiphase computational fluid dynamics (M-CFD) models of a boiling water reactor (BWR) fuel assembly have been generated in the commercial CFD code, STAR-CCM+ Ver.11.04.010-R8. The Eulerian multiphase approach was employed, in combination with a baseline ‘Zero Closure model’ for two-phase flow boiling, applicable to high void fraction regimes. The capability and practicability of MCFD for BWR fuel assembly were evaluated against the international OECD/NRC BWR Full-size Finemesh Bundle Test (BFBT) benchmark data. The benchmark selected, BFBT-4101-61, is a steady-state full power case, with high void fraction conditions. Geometrical modeling and mesh construction of BWR assemblies introduce challenges in generating high quality computational meshes, while retaining a low cell count to allow acceptable runtimes. In order to evaluate the scalability of the CFD code, parallel CFD simulations were carried out with the High Performance Computing (HPC) system of the Idaho National Laboratory. M-CFD results display good agreement with the experimental data for both local void fraction distribution and exit quality. The parallel speedup factor is linearly proportional to the number of processors up to 500 cores, and retains over 92% efficiency with 1000 cores. The execution time of the simulation decreased exponentially with increasing number of processors while the cost of the simulation increased linearly. The proposed baseline closure, in combination with the parallel performance of the STAR-CCM+ code demonstrated promising capabilities for analyzing BWR fuel assemblies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

An Open-Source Framework for the Computational Analysis and Design of Autothermal Chemical Processes

The main project object was to develop software tools for simulating non-equilibrium autothermal processes, improving the prospects for identifying and designing such systems. The project demonstrates the use of these tools to simulate autothermal pyrolysis, a process recently developed at the pilot-plant scale at Iowa State University. In such process, instead of externally heating a reactor to pro-vide the enthalpy of pyrolysis, sufficient oxygen in the form of air is introduced into the reactor to support partial oxidation of reactants and products with the exothermic energy released supporting endothermic pyrolysis reactions. A fluidized bed is used to assure good mixing of biomass and oxidant and provide an isothermal reaction environment. The amount of oxygen required depends upon the kind of biomass being pyrolyzed and parasitic heat losses from the reactor. For example, for woody biomass pyrolyzed under conditions that simulate adiabatic operation, equivalence ratios can be as low as 0.06, compared to 0.20 or higher for autothermal gasifiers. By removing the heat transfer bottleneck of conventional pyrolysis, operation in autothermal mode allowed a significant increase in reactor throughput process, approaching five times the throughput of the conventionally operated pyrolyzer. Different simulation strategies were considered and developed: a zero-dimensional chemistry model was used to verify the applicability of kinetic schemes to predict biomass fast pyrolysis in autothermal conditions. Conventional chemical reactor models such as the plug flow reactor and the partially stirred reactor were used to investigate the role of mixing in the fluidized bed pyrolyzer and to establish the impact of mixing time on the gas-phase reactions. A comprehensive multiphase computational fluid dynamics (mCFD) framework, including polydisperse granular phase modeling and detailed chemical kinetics was formulated and used to model the experimental setup for autothermal biomass fast pyrolysis at ISU. Multiphase CFD was also used to investigate the role of biomass feed positioning on the mixing of biomass in the pyrolizer. Finally, a reduced order model (ROM), suitable to be implemented in process simulators was obtained. Both the mCFD and the ROM were validated against experiments.

09 BIOMASS FUELS↗