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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Improved Chemical Kinetics and Algorithms for More Accurate, Faster Simulations

Internal combustion engine design is increasingly driven by computational models used to predict change in performance as a result of design changes, which previously would have been made by limited intuition or expensive and time-consuming physical testing. Improved model capabilities shorten design cycles and enable the production of cleaner and more efficient engines. This project focuses on advancing the state-of-the-art in internal combustion engine simulations. The overarching goal is to enable predictive models and reduced time to solution for simulations that impact combustion engine design.

02 PETROLEUM↗
DOE OSTI2021

Improved Chemical Kinetics and Algorithms for More Accurate, Faster Simulations

Internal combustion engine design is increasingly driven by computational models used to predict change in performance due to change of design. The design process previously depended on limited intuition and expensive and time-consuming physical testing. Improved model capabilities shorten design cycles and enable the production of cleaner and more efficient engines. This project focuses on advancing the state of the art in internal combustion engine simulations. The overarching goal is to enable predictive models and reduced time to solution for simulations that impact combustion engine design.

02 PETROLEUM↗
DOE OSTI2025

HPC Campaign Management: Remote data access with user-defined error bound using ADIOS and ZFP

Remote access to large-scale scientific datasets, like those generated by combustion simulations or other high-performance computing (HPC) applications, presents a significant challenge. Downloading entire datasets is often impractical due to their size and the bandwidth limitations of typical networks. To address this challenge, we propose a novel approach that enables efficient remote access to large datasets distributed across multiple facilities. Our method enables technologies to download only the data values of a select variable, in a select region of interest, to a user-defined accuracy. For this purpose, we extended the ADIOS IO library to provide read functions with user-defined accuracy, a remote data server that understands multidimensional selections of specific variables, steps and accuracy from an ADIOS dataset, and which uses lossy compression on the remote site to reduce the data to be transferred back to the client. In addition, our extension of the ADIOS library collects metadata from multiple datasets in small files called Campaign Archives, which can be shared among project participants on any HPC, cloud or laptop, and which can easily facilitate the discovery of content and pointers to the data location as well as remote access to the data by local tools as if data was local. This feature called Campaign Management, enables a group of scientists to manage related datasets stored in multiple files, across multiple facilities as if it was in a single file/database. We demonstrate the effectiveness of our approach using a 1.5 TB dataset from the S3D combustion simulation on Frontier at the Oak Ridge Leadership Facility. Even a single variable from this dataset, at 64 GB, is too large to be processed on a standard laptop. We show two different reading patterns for 2D plots and 3D visualization, with careful settings that a scientist studying combustion data would do and show that running the same Python scripts on Frontier directly takes comparable time than running them on the local laptop with remote access to the data on Frontier.

Podhorszki, Norbert [ORNL] (ORCID:000000019647542X↗
DOE OSTI2023

Combustion of petroleum-based transportation fuels and their blends with biofuels: a new approach for developing surrogates and understanding the effects of blending

Accurate and versatile reaction mechanisms are necessary to simulate combustion of transportation fuels blended with biofuels for improving fuel efficiency, reducing fuel consumption and mitigating the formation and emissions of combustion products harmful to the atmosphere. This project involved a combined effort of simulation and experimentation of liquid fuel burning using a combustion configuration amenable to numerical modeling with a level of detail not previously achieved for blends of biofuels with gasoline certification and surrogate fuels. The configuration of an isolated droplet burning under conditions where gas transport arises solely from fuel evaporation was selected as the platform for experiments and numerical modeling. The spherical symmetry and one-dimensional gas transport that results enabled simulating the droplet burning process with an precedented level of detail. Processes associated with unsteady gas and liquid transport, formation of particulate and gaseous products, radiation, multicomponent phase equilibrium at the droplet surface and moving boundary effects from droplet evaporation, were incorporated in a single numerical framework. The numerical model was based on the open source code OPENSmoke++ (OS) adapted to incorporate the effects noted above. In addition to simulation, an experimental design was developed for the isolated droplet configuration to acquire the data needed for validating the numerical model. Several broad accomplishments of the project were the following: demonstrating generally excellent agreement between measured and simulated combustion parameters for the fuel blends examined that included mixtures of heptane and isobutanol as a model system, and surrogates comprised of up to seven miscible components mixed with ethanol or isobutanol as representative biofuel additives; using a new approach to validate reaction mechanisms of biofuel blends which incorporated fuel evaporation into the process along with developing an experimental design for acquiring data to compare with simulations; and showing that a wealth of information could be obtained on the combustion physics of biofuels from experiments requiring volumes on the order of only nanoliters at a time thus opening the way to evaluating biofuels synthesized by new processes early in development.

02 PETROLEUM↗
DOE OSTI2021

Full-Loop Simulation of the Combustion of Biomass in a Circulating Fluidized Bed Combustor

Interest in circulating fluidized bed (CFB) boilers as a power generation technology has skyrocketed in recent years because of several advantages this technology offers over conventional boilers, such as increased gas-solid mixing, which results in higher combustion efficiency, and the ability to use lower rank fuels. CFB combustors are operated at lower temperatures than conventional thermal power generation combustors, thus reducing NO x emissions, while SO 2 emissions can be conveniently controlled through the addition of Ca-based sulfur sorbents within the combustor. This report summarizes the development of a comprehensive computational fluid dynamics (CFD) model for biomass combustion in a 50 kW th CFB combustor employing the multiphase particle-in-cell (PIC) approach in the open-source Multiphase Flow with Interphase eXchanges (MFiX) Software Suite at the U.S. Department of Energy (DOE) National Energy Technology Laboratory (NETL). The experimental combustor was designed, built, and operated at CanmetENERGY, Natural Resources Canada in Ottawa, Canada. This work is the culmination of a multi-year collaboration between NETL and CanmetENERGY. The hydrodynamics in the full loop are validated against cold-flow experiments conducted at CanmetENERGY. To mimic the dense packing in the standpipe in the absence of a collisional model in the MFiX-PIC approach, the ram valve in the return leg is partially closed to obstruct the flow. A combustion reaction scheme was developed that considers the volatiles released by the fuel as a lumped species that fully converts to CO 2 and H 2 O. The so-called enhanced simplified combustion scheme produces an excellent match with experimental data in terms of the species concentrations of CO 2 and O 2 at the outlet and the freeboard, demonstrating the utility of the comprehensive model for a range of flow conditions and operating temperatures. Furthermore, the model can be readily adapted to simulate combustion of a variety of biomass fuels as well as co-fired systems under air and oxy-fuel conditions.

09 BIOMASS FUELS↗
DOE OSTI2022

Co-optimized machine-learned manifold models for large eddy simulation of turbulent combustion

Many modeling approaches in large eddy simulation (LES) of turbulent combustion employ a projection of the thermochemical state onto a low-dimensional manifold within state space to reduce the number of transported variables and hence computational cost. Flamelet-generated manifolds (FGM) is an example of a well-established, physics-based approach, but increasingly, principal component analysis (PCA) is being used as a data-driven method for generating manifold models. For both approaches, the nonlinear relationship between the location on the predefined manifold and the outputs of interest, such as reaction rates, can be tabulated or encoded in a neural network. This work proposes a new approach for manifold modeling that extends these existing approaches. A modified neural network structure simultaneously encodes the definition of the manifold variables, the nonlinear mapping, and the subfilter closure for LES. This allows all three of these aspects of the model to be co-optimized, generating a model from any source of combustion thermochemical state data. The manifold parameterizing variables are constrained to be linear combinations of species, as in FGM and PCA-based models, to aid in interpretability and implementation. For LES, subfilter variances of the manifold variables are also included as inputs. Two types of a priori analysis are performed to evaluate the new approach. In the first, the model is trained on data from one-dimensional premixed flames. In this case, the approach recovers the behavior of flamelet-based manifold approaches, and in fact slightly improves performance by identifying an optimized progress variable. The approach is also applied to data from direct numerical simulations of spherical ignition kernels in isotropic turbulence. For any specified manifold dimensionality, the new approach provides substantially lower prediction errors than a PCA-based model developed from the same data set. Additionally, the LES formulation of the new approach can provide accurate predictions for filtered reaction rates across a variety of filter widths.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

A Geometric Volume of Fluid-Based Multiphase Flow Solver Extension to the Reacting Flow Solver, PeleLM

A new algorithm is presented to simulate multiphase flows with surface tension in a pathway for spray combustion simulation. The algorithm combines capabilities from two open-source packages, including the interface reconstruction library (IRL), a library of computational geometry routines to enable the volume of fluid (VOF) method, and PeleLM, a solver for the reacting Navier-Stokes equations. Additionally, surface tension is implemented using the continuum surface force (CSF) model with an improved height function technique in the volume fraction field. Spurious errors in volume fraction arising from our combined strategy are corrected through a topology-based method that improves both numerical stability and accuracy. Multiple validation simulations are conducted, including (i) translations and rotations of Zalesak's disk, (ii) a stationary circular droplet with surface tension, (iii) an oscillating elliptical droplet, and (iv) three-dimensional deformation of a spherical droplet. Results indicate that the combined scheme retains the favorable properties of each of the component algorithms.

42 ENGINEERING↗
DOE OSTI2021

Assessment of Turbulent Combustion Models for Simulating Prechamber Ignition in a Natural Gas Engine

Lean combustion is a promising strategy to increase thermal efficiency in an internal combustion engine, by exploiting a favorable specific heat ratio of the fresh mixture while simultaneously suppressing the heat losses to the cylinder wall. However, unstable ignition and slow flame propagation at fuel-lean conditions lead to large cycle-to-cycle variability and limit the high-efficiency engine operating range. Prechamber ignition is considered an effective concept to extend the lean operating limit, by providing spatially distributed ignition with multiple turbulent flame-jets and enabling a faster combustion rate compared to the conventional spark ignition approach. From a numerical modeling standpoint to date science base and available simulation tools are inadequate to properly understand and predict the combustion processes in prechamber ignited engines. In this paper, conceptually different Reynolds-averaged Navier–Stokes (RANS) combustion models widely adopted in the engine modeling community are used to simulate the ignition and combustion processes in a medium-duty natural gas engine with a prechamber spark-ignition system. Here, a flamelet-based turbulent combustion model, i.e., G-equation, and a multizone well-stirred reactor model are employed for this modeling study. Simulation results are compared with experimental data in terms of in-cylinder pressure and heat release rate. Finally, the analysis of the performance of the two models is carried out to highlight the strengths and limitations of the two evaluated approaches.

42 ENGINEERING↗
DOE OSTI2021

Effects of non-thermal termolecular chemistry on detonation development in hydrogen (H2) / methane (CH4) - air mixtures

In combustion simulations, it is usually assumed that highly-energized collision complexes (either radical or stable species) formed in exothermic reactions are always under thermal equilibrium as they evolve through competing networks of reactions. However, in practical flames, non-trivial amounts of reactive radicals such as H, O and OH are present apart from O2. As a result, collisions of these reactive species with the energized collision complexes have been shown in recent studies to induce non-thermal reactivity. These studies have also demonstrated that such non-thermal reactions can be suitably represented in macroscopic kinetics models as chemically termolecular reactions. The present work was focused on identifying and quantifying the effects of including such reactions on the evolution of an initial deflagration front to a developing detonation in H2/CH4-air mixtures under boosted internal combustion (IC) engine conditions. Specifically, fully resolved simulations, with and without non-thermal reactivity, were performed for a constant volume reactor containing stoichiometric H2/CH4-air mixture. It was found that inclusion of termolecular chemistry resulted in a delayed onset of end-gas auto-ignition. Concurrently, the developing detonation intensity was observed to be significantly higher. Chemical explosive mode analysis (CEMA) was performed to identify the dominant species/reactions responsible for the observed variation in the results.

Detonation↗
DOE OSTI2020

Assessment of turbulent combustion models for simulating pre-chamber ignition in a natural gas engine

Lean combustion in an internal combustion engine is a promising strategy to increase thermal efficiency by leveraging a more favorable specific heat ratio of the fresh mixture and simultaneously suppressing the heat losses to the cylinder wall. However, unstable ignition events and slow flame propagation at fuel-lean condition lead to high cycle-to-cycle variability and hence limit the high-efficiency engine operating range. Pre-chamber ignition is considered an effective concept to extend the lean operating limit, by providing spatially distributed ignition with multiple turbulent flame-jets and enabling faster combustion rate compared to the conventional spark ignition approach. From a numerical modeling perspective, to date, still the science base and available simulation tools are inadequate for understanding and predicting the combustion processes in pre-chamber ignited engines. In this paper, conceptually different RANS combustion models widely adopted in the engine modeling community were used to simulate the ignition and combustion processes in a medium-duty natural gas engine with a pre-chamber spark-ignition system. A flamelet-based turbulent combustion model, i.e., G-equation, and a multi-zone well-stirred reactor model were employed for the multi-dimensional study. Simulation results were compared with experimental data in terms of in-cylinder pressure and heat release rate. Finally, the analysis of the performance of the two models is carried out to highlight the strengths and limitations of the two formulations respectively.

combustion model evaluation↗
DOE OSTI2025

Accelerating Combustion and Surface Chemistry Simulations

Design of modern combustion systems relies on computer models to predict how changes in design will affect performance. These models have largely displaced previous methods that rely on the designer’s intuition or costly and time-consuming physical testing. By using improved models, design cycles can be shortened, and cleaner and more efficient combustion devices can be created. This project aims to improve computer simulations of transportation fuels with the goal of making these simulations faster and more accurate for predicting combustion in vehicles.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Simulations of flaming combustion and flaming-to-smoldering transition in wildland fire spread at flame scale

Our objective in the present study is to provide basic insights into the coupling between external-gas and solid biomass vegetation processes that control the dynamics of flame spread in wildland fire problems. Here we focus on a modeling approach that resolves processes occurring at vegetation and flame scales, i.e., the formation of flammable vapors due to the thermal degradation of the solid biomass, the subsequent combustion in ambient air, the thermal feedback to the biomass through radiative and convective heat transfer, and the possible transition from flaming combustion (taking place outside of the solid biomass) to smoldering combustion (taking place inside the solid biomass). The capability uses a multiphase combustion framework and treats external-gas processes through a Large Eddy Simulation solver and solid biomass processes through a discrete particle model. The discrete particle model adopts a one-dimensional porous medium formulation, includes descriptions of drying, thermal pyrolysis, oxidative pyrolysis, and char oxidation, as well as a description of the external-gas-to-solid-biomass diffusion of oxygen mass; the discrete particle model thereby provides a treatment of in-depth oxidative processes and allows the simulation of smoldering combustion. The modeling capability is applied to the simulation of fire spread across a surrogate biomass vegetation bed corresponding to a discrete array of cylindrical-shaped, vertically-oriented, pine wood sticks, characterized by a monomodal size distribution, in horizontal flat terrain and under wind-aided conditions. The numerical results demonstrate that the model can simulate successful flaming-to-smoldering transition followed by complete biomass consumption.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2020

Cloud based tool for analysis of chemical kinetic mechanisms

The size and complexity of chemical kinetic models used to simulate combustion of hydrocarbon fuels continue to increase with our improved understanding of the underlying physical mechanisms, along with the improved ability to utilize such models as the result of increased computational power and efficiency. As mechanisms grow beyond thousands of species and tens of thousands of reactions, it becomes increasingly difficult to manually check for errors and physical inconsistencies. In this work, we present several automated methods to check for such issues in the specification of chemical reaction models. First, we demonstrate how discontinuities in thermodynamic data can cause simulation difficulties manifested as long wall-clock times and convergence failures. To correct this type of problem, we describe an automated method for refitting thermodynamic parameters. We also outline several methods to check the timescales of reaction rate coefficients to ensure physical consistency. All the methods are made available through a web-based tool (https://combustiontools.llnl.gov) intended to aid mechanism developers and users to improve the accuracy and performance of fuel models used by the combustion community.

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

Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics

Reactive Molecular Dynamics (MD) and Density Functional Theory (DFT) computations are performed to provide insight into the effects of external electrostatic fields on hydrocarbon reaction kinetics. By comparing the results from MD and DFT, the suitability of the MD method in modeling electrodynamics is first assessed. Results show that the electric field-induced polarization predicted by the MD charge equilibration method is in good agreement with various DFT charge partitioning schemes. Then, the effects of oriented external electric fields on the transition pathways of non-redox reactions are investigated. Results on the minimum energy path suggest that electric fields can cause catalysis or inhibition of oxidation reactions, whereas pyrolysis reactions are not affected due to the weaker electronegativity of the hydrogen and carbon atoms. MD simulations of isolated reactions show that the reaction kinetics is also affected by applied external Lorentz forces and interatomic Coulomb forces since they can increase or decrease the energy of collision depending on the molecular conformation. In addition, electric fields can affect the kinetics of polar species and force them to align in the direction of field lines. These effects are attributed to energy transfer via intermolecular collisions and stabilization under the external Lorentz force. The kinetics of apolar species is not significantly affected mainly due to the weak induced dipole moment even under strong electric fields. The dynamics and reaction rates of species are studied by means of large-scale combustion simulations of n-dodecane and oxygen mixtures. Results show that under strong electric fields, the fuel, oxidizer, and most product molecules experience translational and rotational acceleration mainly due to close charge transfer along with a reduction in their vibrational energy due to stabilization. This study will serve as a basis to improve the current methods used in MD and to develop novel methodologies for the modeling of macroscale reacting flows under external electrostatic fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

To Derive or Not to Derive: I/O Libraries Take Charge of Derived Quantities Computation

The ever-increasing volume of data produced by HPC simulations necessitates scalable methods for data exploration and knowledge extraction. Scientific data analysis often involves complex queries across distributed datasets, requiring manipulation of multiple primary variables and generating derived data that needs to be handled efficiently, creating challenges for applications that need to parse many large datasets. Relying on individual applications to handle all intermediate data generally leads to redundant computations across studies and unnecessary data transfers. In this paper, we investigate the performance of different approaches where applications define derived variables as quantities of interest (QoIs) and offload the computation and transfer of these QoIs to the I/O library. This significantly reduces redundancy and optimizes data movement across the distributed storage and processing infrastructure by allowing control over when and where derived variables are computed. We present a detailed analysis of the performance-storage trade-offs associated with different solutions and showcase results for our study on two large-scale datasets created from climate and combustion simulations.

Gainaru, Ana↗
DOE OSTI2023

Modeling–Experiment–Theory Analysis of Reactions Initiated from Cl + Methyl Formate

Methyl formate (MF; CH 3 OCHO) is the smallest representative of esters, which are common components of biodiesel. The present study characterizes the thermal dissociation kinetics of the radicals formed by H atom abstraction from MF—CH 3 OCO and CH 2 OCHO—through a combination of modeling, experiment, and theory. For the experimental effort, excimer laser photolysis of Cl 2 was used as a source of Cl atoms to initiate reactions with MF in the gas phase. Time-resolved species profiles of MF, Cl 2 , HCl, CO 2 , CH 3 , CH 3 Cl, CH 2 O, and CH 2 ClOCHO were measured and quantified using photoionization mass spectrometry at temperatures of 400–750 K and 10 Torr. The experimental data were simulated using a kinetic model, which was informed by ab initio-based theoretical kinetics calculations and included chlorine chemistry and secondary reactions of radical decomposition products. Here, we calculated the rate coefficients for the H-abstraction reactions Cl + MF → HCl + CH 3 OCO (R1a) and Cl + MF → HCl + CH 2 OCHO (R1b): k 1a,theory = 6.71 × 10 –15 ·T 1.14 ·exp(—606/T) cm 3 /molecule·s; k 1b,theory = 4.67 × 10 –18 ·T 2.21 ·exp(—245/T) cm 3 /molecule·s over T = 200–2000 K. Electronic structure calculations indicate that the barriers to CH 3 OCO and CH 2 OCHO dissociation are 13.7 and 31.6 kcal/mol and lead to CH 3 + CO 2 (R3) and CH 2 O + HCO (R5), respectively. The master equation-based theoretical rate coefficients are k 3,theory (P = ∞) = 2.94 × 10 9 ·T 1.21 ·exp(—6209/T) s –1 and k 5,theory (P = ∞) = 8.45 × 10 8 ·T 1.39 ·exp(—15132/T) s –1 over T = 300–1500 K. The calculated branching fractions into R1a and R1b and the rate coefficient for R5 were validated by modeling of the experimental species time profiles and found to be in excellent agreement with theory. Additionally, we found that the bimolecular reactions CH 2 OCHO + Cl, CH 2 OCHO + Cl 2 , and CH 3 + Cl 2 were critical to accurately model the experimental data and constrain the kinetics of MF-radicals. Inclusion of the kinetic parameters determined in this study showed a significant impact on combustion simulations of larger methyl esters, which are considered as biodiesel surrogates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗