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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 667 records · Page 37

Enhancing Cyber Resilience of Networked Microgrids using Vertical Federated Reinforcement Learning

This paper presents a novel federated reinforcement learning (Fed-RL) methodology to inject sufficient resiliency into the operations of the network of microgrids. We consider adversarial actions to the voltage and power control loop reference signals at the grid forming (GFM) inverters in the microgrids which are essential to integrate renewable resources. Therefore, we formulate a resilient reinforcement learning training setup that uses these adversarial injections to generate episodic trajectories and train the RL agents to alleviate their impact on performance. To circumvent the concerns about data-sharing and privacy for different owners of the microgrids in the networked setting, we bring in the aspects of the federated operation to propose novel Fed-RL algorithms. As the dynamics of each microgrid are coupled due to electrical interlinks, the conventional federated RL approaches using decoupled independent environments are not applicable, which leads us to propose a multi-agent vertically federated variation of actor-critic algorithms, namely federated soft actor-critic (FedSAC). We have performed numerical simulations on an IEEE 123-bus benchmark test feeder with three microgrids by creating a customized simulation setup by encapsulating the microgrid dynamic simulations in GridLAB-D/HELICS co-simulation platform with the OpenAI Gym environment and validated the proposed resilient and secured learning methodology.

Artificial Intelligence (AI), reinforcement learni↗

Xyce(™) Parallel Electronic Simulator v.7.5

The Xyce Parallel Electronic Simulator simulates electronic circuit behavior in DC, AC, HB, MPDE and transient mode using standard analog (DAE) and/or device (PDE) device models including several age and radiation aware devices. It supports a variety of computing platforms (both serial and parallel) computers. Lastly, it uses a variety of modern solution algorithms dynamic parallel load-balancing and iterative solvers.! ! Xyce is primarily used to simulate the voltage and current behavior of a circuit network (a network of electronic devices connected via a conductive network). As a tool, it is mainly used for the design and analysis of electronic circuits.! ! Kirchoff's conservation laws are enforced over a network using modified nodal analysis. This results in a set of differential algebraic equations (DAEs). The resulting nonlinear problem is solved iteratively using a fully coupled Newton method, which in turn results in a linear system that is solved by either a standard sparse-direct solver or iteratively using Trilinos linear solver packages, also developed at Sandia National Laboratories.

Source record↗

Implementation of Chemistry in the Athena++ Code

Chemistry plays a key role in many aspects of astrophysical fluids. Atoms and molecules are agents for heating and cooling, determine the ionization fraction, serve as observational tracers, and build the molecular foundation of life. We present the implementation of a chemistry module in the publicly available magnetohydrodynamic code Athena++ . We implement several chemical networks and heating and cooling processes suitable for simulating the interstellar medium (ISM). A general chemical network framework in the KIDA format is also included, allowing users to easily implement their own chemistry. Radiation transfer and cosmic-ray ionization are coupled with chemistry and solved with the simple six-ray approximation. The chemical and thermal processes are evolved as a system of coupled ordinary differential equations with an implicit solver from the CVODE library. We perform and present a series of tests to ensure the numerical accuracy and convergence of the code. Many tests combine chemistry with gas dynamics, including comparisons with analytic solutions, 1D problems of the photodissociation regions and shocks, and realistic 3D simulations of the turbulent ISM. We release the code with the new public version of Athena++ , aiming to provide a robust and flexible code for the astrochemical simulation community.

79 ASTRONOMY AND ASTROPHYSICS↗

Using soil library hyperspectral reflectance and machine learning to predict soil organic carbon: Assessing potential of airborne and spaceborne optical soil sensing

Soil organic carbon (SOC) is a key variable to determine soil functioning, ecosystem services, and global carbon cycles. Spectroscopy, particularly optical hyperspectral reflectance coupled with machine learning, can provide rapid, efficient, and cost-effective quantification of SOC. However, how to exploit soil hyperspectral reflectance to predict SOC concentration, and the potential performance of airborne and satellite data for predicting surface SOC at large scales remain relatively underknown. Here, this study utilized a continental-scale soil laboratory spectral library (37,540 full-pedon 350–2500 nm reflectance spectra with SOC concentration of 0–780 g·kg –1 across the US) to thoroughly evaluate seven machine learning algorithms including Partial-Least Squares Regression (PLSR), Random Forest (RF), K-Nearest Neighbors (KNN), Ridge, Artificial Neural Networks (ANN), Convolutional Neural Networks (CNN), and Long Short-Term Memory (LSTM) along with four preprocessed spectra, i.e. original, vector normalization, continuum removal, and first-order derivative, to quantify SOC concentration. Furthermore, by using the coupled soil-vegetation-atmosphere radiative transfer model, we simulated twelve airborne and spaceborne hyper/multi-spectral remote sensing data from surface bare soil laboratory spectra to evaluate their potential for estimating SOC concentration of surface bare soils. Results show that LSTM achieved best predictive performance of quantifying SOC concentration for the whole data sets (R 2 = 0.96, RMSE = 30.81 g·kg –1 ), mineral soils (SOC ≤ 120 g·kg –1 , R 2 = 0.71, RMSE = 10.60 g·kg –1 ), and organic soils (SOC > 120 g·kg –1 , R 2 = 0.78, RMSE = 62.31 g·kg –1 ). Spectral data preprocessing, particularly the first-order derivative, improved the performance of PLSR, RF, Ridge, KNN, and ANN, but not LSTM or CNN. We found that the SOC models of mineral and organic soils should be distinguished given their distinct spectral signatures. Finally, we identified that the shortwave infrared is vital for airborne and spaceborne hyperspectral sensors to monitor surface SOC. This study highlights the high accuracy of LSTM with hyperspectral/multispectral data to mitigate a certain level of noise (soil moisture <0.4 m 3 ·m –3 , green leaf area < 0.3 m 2 ·m –2 , plant residue <0.4 m 2 ·m –2 ) for quantifying surface SOC concentration. Forthcoming satellite hyperspectral missions like Surface Biology and Geology (SBG) have a high potential for future global soil carbon monitoring, while high-resolution satellite multispectral fusion data can be an alternative.

54 ENVIRONMENTAL SCIENCES↗

Grid-Integrated Production of Fischer-Tropsch Synfuels from Nuclear Power

Idaho National Laboratory (INL) investigates the relative economic profitability of an integrated energy system (IES) coupling an NPP with a synfuel production process at selected case study locations across the United States. In the synfuel IES, a high-temperature steam electrolysis (HTSE) plant is thermally and electrically coupled with an NPP to produce zero-carbon hydrogen. The synthetic fuel is produced from this H 2 combined with a CO 2 supply using the reverse water gas shift process followed by the Fischer-Tropsch (FT) reaction. This analysis considers a system in which the CO 2 is sourced from regional CO 2 emitters via the construction and operation of pipeline-based CO 2 supply networks. Locating the FT plant at the same site as the NPP and HTSE plants enables the NPP to provide zero-carbon heat and power to the HTSE plant and zero-carbon power to the FT plant as well as avoid the requirement for long-distance H 2 product transport from the HTSE plant to the FT plant. Hydrogen storage is used to enable the NPP to dispatch power to the electrical grid (instead of the HTSE plant) when grid demand increases, thus enabling the FT plant to continue to operate in a steady-state production mode. The ability to cease hydrogen production for several hours within each day enables the NPP to provide power to the grid to balance the electricity market during peak periods and maximize revenues for the nuclear synfuel IES. The FT process design considered has a 99% carbon conversion efficiency. The use of nuclear energy and nuclear energy-derived hydrogen enables synfuel production to achieve this high level of carbon utilization. Additionally, the life-cycle carbon emissions of the nuclear-based synfuel production process are very low, with WTW emissions of approximately 25 gCO 2 e/MJ, including steam credits (generated from FT process excess heat), and approximately 7 gCO 2 e/MJ, if steam credits are excluded. This compares favorably with the WTW emissions of 90.5 gCO 2 e/MJ for a compression-ignition, direct injection (CIDI) vehicle with a fuel economy of 31.6 miles per gallon gasoline equivalent (MPGGE), using low-sulfur diesel produced using conventional petroleum production and refining processes. Several NPPs in various regions of the U.S. are considered as case study analyses. Supply locations and transportation via pipeline of the CO 2 feedstock to the NPP site are analyzed through the National Energy Technology Laboratory (NETL) CO 2 Transport Cost model. The team finds that the amount of CO 2 generated by different sectors is sufficient for the synfuel production process at all locations considered. The CO 2 transportation costs are functions of the distance of the source to the NPP location, the CO 2 capture cost at the source, and the quantity of CO 2 transported. Historical electricity prices for the NPP case study locations are collected and analyzed. Monthly average prices, price range, and duration of negative-price periods vary among these locations. For each location, an auto-regressive moving average (ARMA) model is trained on historical electricity price data. ARMA validation is done to ensure the synthetic price distributions represent one of historical prices with high fidelity. Synthetic time series from these ARMA models are used in a coupled dispatch and system optimization in the Holistic Energy Resource Optimization Network (HERON) to compute the differential net present value (NPV) of the IES. The team finds that this econometric is positive, ranging from $14M–1.3bn (2020) depending on the location. The optimal synfuel IES configuration to obtain this increase in NPV often maximizes the size of the synfuel production process with regards to the size of the NPP. However, the team shows that the NPP still plays a stabilizing role for the grid: In periods of high prices and high loads, more electricity from the NPP is sent to the grid. A high variability of electricity prices and extreme maximum prices tend to drive up electricity production. While it requires significant investment, the synfuel IES could increase the economic profitability for the existing fleet of LWRs across the country while still maintaining the grid stabilizer role of NPPs. During its lifetime, the main costs for the nuclear synfuel IES are the carbon feedstock transportation costs, followed by the capital expenses (CAPEX) and operation and maintenance (O&M) costs while the revenue comes first from the IRA H 2 production tax credit (PTC) and then from the sales of synfuel products. The profitability of the synfuel IES is most sensitive to the value of the hydrogen PTC and the synfuel products as well as the cost of the carbon feedstock, highlighting the importance of governmental incentives regarding hydrogen, carbon emissions, and synfuel in driving the deployment of future nuclear synfuel IESs.

08 HYDROGEN↗

Solvothermal Synthesis of [Cr 7 S 8 (en) 8 Cl 2 ]Cl 3 ⋅ 2H 2 O with Magnetically Frustrated [Cr 7 S 8 ] 5+ Double‐Cubes**

Abstract A novel transition metal chalcohalide [Cr 7 S 8 (en) 8 Cl 2 ]Cl 3 ⋅ 2H 2 O, with [Cr 7 S 8 ] 5+ dicubane cationic clusters, has been synthesized by a low temperature solvothermal method, using dimethyl sulfoxide (DMSO) and ethylenediamine ( en ) solvents. Ethylenediamine ligand exhibits bi‐ and monodentate coordination modes; in the latter case ethylenediamine coordinates to Cr atoms of adjacent clusters, giving rise to a 2D polymeric structure. Although magnetic susceptibility shows no magnetic ordering down to 1.8 K, a highly negative Weiss constant, θ =−224(2) K, obtained from Curie‐Weiss fit of inverse susceptibility, suggests strong antiferromagnetic (AFM) interactions between S =3/2 Cr(III) centers. Due to the complexity of the system with (2 S +1) 7 =16384 microstates from seven Cr 3+ centers, a simplified model with only two exchange constants was used for simulations. Density‐functional theory (DFT) calculations yielded the two exchange constants to be J 1 =−21.4 cm −1 and J 2 =−30.2 cm −1 , confirming competing AFM coupling between the shared Cr 3+ center and the peripheral Cr 3+ ions of the dicubane cluster. The best simulation of the experimental data was obtained with J 1 =−20.0 cm −1 and J 2 =−21.0 cm −1 , in agreement with the slightly stronger AFM exchange within the triangles of the peripheral Cr 3+ ions as compared to the AFM exchange between the central and peripheral Cr 3+ ions. This compound is proposed as a synthon towards magnetically frustrated systems assembled by linking dicubane transition metal‐chalcogenide clusters into polymeric networks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Room–Temperature Insulating Ferromagnetic (Ni,Co) 1+2 x Ti 1– x O 3 Thin Films

Insulating uniaxial room–temperature ferromagnets are a prerequisite for commonplace spin wave–based devices, the obstacle in contemporary ferromagnets being the coupling of ferromagnetism with large conductivity. It is shown that the uniaxial A 1 + 2x Ti 4+ 1 – x O 3 (ATO), A = Ni 2+ ,Co 2+ , and 0.6 < x ≤ 1, thin films are electrically insulating ferromagnets already at room temperature. Here, the octahedra network of the ATO and the corundum and ilmenite structures are the same yet different octahedra–filling proved to be a route to switch from the antiferromagnetic to ferromagnetic regime. Octahedra can continuously be filled up to x = 1, or vacated (–0.24 < x < 0) in the ATO structure. TiO–layers, which separate the ferromagnetic (Ni,Co)O–layers and intermediate the antiferromagnetic coupling between the ferromagnetic layers in the NiTiO 3 and CoTiO 3 ilmenites, can continuously be replaced by (Ni,Co)O–layers to convert the ATO–films to ferromagnetic insulator with abundant direct cation interactions.

36 MATERIALS SCIENCE↗

NeuroSEM: A hybrid framework for simulating multiphysics problems by coupling PINNs and spectral elements

Multiphysics problems that are characterized by complex interactions among fluid dynamics, heat transfer, structural mechanics, and electromagnetics, are inherently challenging due to their coupled nature. While experimental data on certain state variables may be available, integrating these data with numerical solvers remains a significant challenge. Physics-informed neural networks (PINNs) have shown promising results in various engineering disciplines, particularly in handling noisy data and solving inverse problems in partial differential equations (PDEs). However, their effectiveness in forecasting nonlinear phenomena in multiphysics regimes, particularly involving turbulence, is yet to be fully established. Here, this study introduces NeuroSEM, a hybrid framework integrating PINNs with the highfidelity Spectral Element Method (SEM) solver, Nektar++. NeuroSEM leverages the strengths of both PINNs and SEM, providing robust solutions for multiphysics problems. PINNs are trained to assimilate data and model physical phenomena in specific subdomains, which are then integrated into the Nektar++ solver. We demonstrate the efficiency and accuracy of NeuroSEM for thermal convection in cavity flow and flow past a cylinder. The framework effectively handles data assimilation by addressing those subdomains and state variables where the data is available. We applied NeuroSEM to the Rayleigh-B´enard convection system, including cases with missing thermal boundary conditions and noisy datasets. Finally, we applied the proposed NeuroSEM framework to real particle image velocimetry (PIV) data to capture flow patterns characterized by horseshoe vortical structures. Our results indicate that NeuroSEM accurately models the physical phenomena and assimilates the data within the specified subdomains. The framework’s plug-and-play nature facilitates its extension to other multiphysics or multiscale problems. Furthermore, NeuroSEM is optimized for efficient execution on emerging integrated GPU-CPU architectures. This hybrid approach enhances the accuracy and efficiency of simulations, making it a powerful tool for tackling complex engineering challenges in various scientific domains.

42 ENGINEERING↗

Exploring Sources of Surface Bias in HRRR Using New York State Mesonet

In recent years, there has been increasing demand for applications of short-term forecasting of renewable energy potential and assessments of the likelihood of extreme weather events using the High-Resolution Rapid Refresh (HRRR) model. Examining the biases in the newest version of HRRR is necessary to promote further model development. Using data from one of the most comprehensive and dense monitoring networks, New York State Mesonet (NYSM), we evaluate the HRRR version 3 meteorological fields for an entire year. In this work, the land-atmosphere-cloud coupling system is evaluated as an integrated whole. We investigate the physical processes influencing the soil hydrological balance and the thermodynamic interactions, from surface fluxes up to the level of boundary layer convection from both temporal (seasonal and diurnal) and spatial perspectives. Results show that the model 2 m temperature and humidity biases are seasonally dependent, with warm and dry bias present during the warm season, and an extreme nocturnal cold bias in winter. The summer warm bias includes both a land-surface-induced bias and a cloud-induced bias. Inaccurate representation of energy partition and soil hydrological process across different land use types as well as a hydrological bias in describing spring snowmelt are identified as the main source of the land-surface-induced bias. A feedback loop linking cloud presence, flux changes, and temperature contributes to the cloud-induced bias. The positive solar radiation bias increases from clear sky to overcast sky conditions. The most significant bias occurs during overcast and thick cloud conditions associated with frontal passage and thunderstorms.

54 ENVIRONMENTAL SCIENCES↗

Nanomagnonic Cavities for Strong Spin-Magnon Coupling and Magnon-Mediated Spin-Spin Interactions

We present a theoretical approach to use ferromagnetic or ferrimagnetic nanoparticles as microwave nanomagnonic cavities to concentrate microwave magnetic fields into deeply subwavelength volumes ~ 10 –13 mm 3 . In this work, we show that the field in such nanocavities can efficiently couple to isolated spin emitters (spin qubits) positioned close to the nanoparticle surface reaching the single magnon-spin strong-coupling regime and mediate efficient long-range quantum state transfers between isolated spin emitters. Nanomagnonic cavities thus pave the way toward magnon-based quantum networks and magnon-mediated quantum gates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A Stability Analysis Tool for Bulk Power Systems Using Black-Box Models of Inverter-Based Resources

This paper presents a small-signal stability analysis tool for large-scale power systems with high penetration of inverter-based resources (IBRs). Firstly, a network transfer function matrix (NTFM), which represents the information of the system topology, transmission lines, loads, IBRs locations, etc., is derived to model the entire power system network. Secondly, small-signal perturbation method is applied to obtain the sequence impedance/admittance models of the block-box IBRs considering the frequency cross-coupling effects. With the obtained NTFM as well as IBR models, a multi-input, multi-output (MIMO) feedback system is constructed, and the generalized Nyquist criterion (GNC)-based stability method is employed to analyze the stability of the entire power system. Furthermore, based on the developed stability analysis method, sensitivity analysis is conducted on an unstable case to identify which parameter has a high impact on the system stability. As a result, different test cases based on a modified IEEE 14- bus system as well as a reduced 240-bus WECC system are studied to verify the proposed stability analysis tool.

42 ENGINEERING↗

MicroPulse DIAL (MPD) – a diode-laser-based lidar architecture for quantitative atmospheric profiling

Abstract. Continuous water vapor and temperature profiles are critically needed for improved understanding of the lower atmosphere and potential advances in weather forecasting skill. Ground-based, national-scale profiling networks are part of a suite of instruments to provide such observations; however, the technological method must be cost-effective and quantitative. We have been developing an active remote sensing technology based on a diode-laser-based lidar technology to address this observational need. Narrowband, high-spectral-fidelity diode lasers enable accurate and calibration-free measurements requiring a minimal set of assumptions based on direct absorption (Beer–Lambert law) and a ratio of two signals. These well-proven quantitative methods are known as differential absorption lidar (DIAL) and high-spectral-resolution lidar (HSRL). This diode-laser-based architecture, characterized by less powerful laser transmitters than those historically used for atmospheric studies, can be made eye-safe and robust. Nevertheless, it also requires solar background suppression techniques such as narrow-field-of-view receivers with an ultra-narrow bandpass to observe individual photons backscattered from the atmosphere. We discuss this diode-laser-based lidar architecture's latest generation and analyze how it addresses a national-scale profiling network's need to provide continuous thermodynamic observations. The work presented focuses on general architecture changes that pertain to both the water vapor and the temperature profiling capabilities of the MicroPulse DIAL (MPD). However, the specific subcomponent testing and instrument validation presented are for the water vapor measurements only. A fiber-coupled seed laser transmitter optimization is performed and shown to meet all of the requirements for the DIAL technique. Further improvements – such as a fiber-coupled near-range receiver, the ability to perform quality control via automatic receiver scanning, advanced multi-channel scalar capabilities, and advanced processing techniques – are discussed. These new developments increase narrowband DIAL technology readiness and are shown to allow higher-quality water vapor measurements closer to the surface via preliminary intercomparisons within the MPD network itself and with radiosondes.

Spuler, Scott M.↗

Machine learning approach to trapped many-fermion systems

For this work, we apply a variational ansatz based on neural networks to the problem of spin-$^1_2$ fermions in a harmonic trap interacting through a short distance potential. We showed that standard machine learning techniques lead to a quick convergence to the ground state, especially in weakly coupled cases. Higher couplings can be handled efficiently by increasing the strength of interactions during “training”.

1-dimensional systems↗

Proximity-induced chiral quantum light generation in strain-engineered WSe 2 /NiPS 3 heterostructures

Quantum light emitters capable of generating single photons with circular polarization and non-classical statistics could enable non-reciprocal single-photon devices and deterministic spin–photon interfaces for quantum networks. To date, the emission of such chiral quantum light relies on the application of intense external magnetic fields, electrical/optical injection of spin-polarized carriers/excitons or coupling with complex photonic metastructures. Here we report the creation of free-space chiral quantum light emitters via the nanoindentation of monolayer WSe 2 /NiPS 3 heterostructures at zero external magnetic field. These quantum light emitters emit with a high degree of circular polarization (0.89) and single-photon purity (95%), independent of pump laser polarization. In this study, scanning diamond nitrogen-vacancy microscopy and temperature-dependent magneto-photoluminescence studies reveal that the chiral quantum light emission arises from magnetic proximity interactions between localized excitons in the WSe 2 monolayer and the out-of-plane magnetization of defects in the antiferromagnetic order of NiPS 3 , both of which are co-localized by strain fields associated with the nanoscale indentations.

36 MATERIALS SCIENCE↗

Rational design of efficient defect-based quantum emitters

Single-photon emitters are an essential component of quantum networks, and defects or impurities in semiconductors are a promising platform to realize such quantum emitters. Here, we present a model that encapsulates the essential physics of coupling to phonons, which governs the behavior of real single-photon emitters, and critically evaluate several approximations that are commonly utilized. Emission in the telecom wavelength range is highly desirable, but our model shows that nonradiative processes are greatly enhanced at these low photon energies, leading to a decrease in efficiency. Our results suggest that reducing the phonon frequency is a fruitful avenue to enhance the efficiency.

Optics↗

Enhancement of Unsteady and 3D Aerodynamics Models using Machine Learning

Unsteady aerodynamics will be an important part of the floating wind turbines of the future operating under high shear across the rotor disk coupled with platform motion and atmospheric turbulence. We develop an unsteady aerodynamics and dynamic stall model using a long short-term memory variant of recurrent neural networks. The neural network model is trained using the oscillating airfoil data set from Ohio State University. The predictions from our machine learning (ML)-based model show good agreement with the experimental data and other state-of-the-art dynamic stall models for a wide range of airfoils, Reynolds numbers and reduced frequencies. In some cases the predictions are better than the Beddoes-Leishman model implementation in OpenFAST, when using the default coefficients. The ML-based model is also able to capture the key physics associated with dynamic stall, such as the precedence of moment stall before lift stall and cycle-to-cycle variations in the aerodynamic response. The new unsteady aerodynamics model is expected to improve prediction of fatigue loads for yaw-based wake-steering control scenarios in actuator-line and actuator-disc simulations of wind farms. Our methodology for training the ML-model provides a pathway for improving design level tools using high-fidelity computational fluid dynamics (CFD) simulations in the future.

17 WIND ENERGY↗

Selective acoustic control of photon-mediated qubit-qubit interactions

Quantum technologies such as quantum sensing, quantum imaging, quantum communications, and quantum computing rely on the ability to actively manipulate the quantum state of light and matter. Quantum emitters, such as color centers trapped in solids, are a useful platform for the realization of elementary building blocks (qubits) of quantum information systems. In particular, the modular nature of such solid-state devices opens up the possibility to connect them into quantum networks and create nonclassical states of light shared among many qubits. The function of a quantum network relies on efficient and controllable interactions among individual qubits. In this context, we present a scheme where optically active qubits of differing excitation energies are mutually coupled via a dispersive interaction with a shared mode of an optical cavity. This generally off-resonant interaction is prohibitive of direct exchange of information among the qubits. However, we propose a scheme in which by acoustically modulating the qubit excitation energies it is, in fact, possible to tune to resonance a preselected pair of qubits and thus open a communication channel between them. This method potentially enables fast (approximately nanoseconds) and parallelizable on-demand control of a large number of physical qubits. In this work, we develop an analytical and a numerical theoretical model demonstrating this principle and suggest feasible experimental scenarios to test the theoretical predictions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Numerical Investigation of Fuel Property Effects on Mixed-Mode Combustion in a Spark-Ignition Engine

In this research, lean mixed-mode combustion is numerically investigated using computational fluid dynamics (CFD) in a spark-ignition engine. A new E30 fuel surrogate is developed using a neural network model with matched octane numbers. A skeletal mechanism is also developed by automated mechanism reduction and by incorporating a NO x submechanism. A hybrid approach that couples the G-equation model and the well-stirred reactor model is employed for turbulent combustion modeling. The developed CFD model is shown to well predict pressure and apparent heat release rate (AHRR) traces compared with experiment. Two types of combustion cycles (deflagration-only and mixed-mode cycles) are observed. The mixed-mode cycles feature early flame propagation and subsequent end-gas auto-ignition, leading to two distinctive AHRR peaks. The validated CFD model is then employed to investigate the effects of NO x chemistry. The NO x chemistry is found to promote auto-ignition through the residual gas, while the deflagration phase remains largely unaffected. Sensitivity analysis is finally performed to understand effects of fuel properties, including heat of vaporization (HoV) and laminar flame speed (S L ). An increased HoV tends to suppress auto-ignition through charge cooling, while the impact of HoV on flame propagation is insignificant. In contrast, an increased S L is found to significantly promote both flame propagation and end-gas auto-ignition. The promoting effect of S L on auto-ignition is not a direct chemical effect; it is rather caused by an advancement of the combustion phasing, which increases compression heating of the end-gas.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗