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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Reduced chemical kinetic model for CH 4 -air non-premixed flames including excited and charged species

Electric fields can impact small laminar flames by changing their shape and overall behavior by acting on charged species produced in combustion. However, no reduced chemical kinetic model has been developed considering both major species and minor species related to flame characterization and flame behavior in the presence of an electric field. Here, this study presents a reduced chemical kinetic model for methane-air combustion which includes minor excited species (CH*and OH*) and charged species (H 3 O + , HCO + , C 2 H 3 O + , CH 5 O + , O$_{2}^{–}$, OH – , e – , CO$_{3}^{–}$, CHO$_{2}^{–}$, O – , CHO$_{3}^{–}$). The results employing the reduced chemistry model have been validated for a two-dimensional flame geometry by comparison with (i) detailed chemistry simulation results for species location and peak values, and (ii) experimental CH* chemiluminescence location, considering the self-repulsion of charges yet without externally applied electric field to the flame. This reduced chemical kinetic model, with 45 species and 216 reactions, shows a computational demand one-third that of employing its equivalent detailed chemistry (83 species and 394 reactions). The reduction is modest but significant considering that high fidelity is needed to capture the behavior of the chemi-ion and chemiluminescent species. Future works will involve the use of this model for simulations predicting flame behavior with applied electric field (i.e., field strength ≠0 kV/cm).

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

Exploring the frontiers of condensed-phase chemistry with a general reactive machine learning potential

Abstract Atomistic simulation has a broad range of applications from drug design to materials discovery. Machine learning interatomic potentials (MLIPs) have become an efficient alternative to computationally expensive ab initio simulations. For this reason, chemistry and materials science would greatly benefit from a general reactive MLIP, that is, an MLIP that is applicable to a broad range of reactive chemistry without the need for refitting. Here we develop a general reactive MLIP (ANI-1xnr) through automated sampling of condensed-phase reactions. ANI-1xnr is then applied to study five distinct systems: carbon solid-phase nucleation, graphene ring formation from acetylene, biofuel additives, combustion of methane and the spontaneous formation of glycine from early earth small molecules. In all studies, ANI-1xnr closely matches experiment (when available) and/or previous studies using traditional model chemistry methods. As such, ANI-1xnr proves to be a highly general reactive MLIP for C, H, N and O elements in the condensed phase, enabling high-throughput in silico reactive chemistry experimentation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Plasma-assisted chemical-looping combustion: Mechanistic insights into low temperature methane oxidation with CuO

The low-temperature oxidation of CH 4 by CuO in a coaxial, fixed bed, double dielectric barrier discharge (DBD) reactor was investigated with time-dependent species measurements by an electron-ionization molecular beam mass spectrometer (EI-MBMS). In the experiment, 10% methane carried by noble gasses was flown at 50 sccm through 1 g CuO dispersed in quartz wool both under plasma and non-plasma conditions, while time-dependent gas-phase species profiles were collected. Plasma conditions were explored from 300 to 600 °C while the non-plasma conditions were set from 300 to 900 °C. Mechanistic insights into the oxidation of CH 4 by CuO with plasma discharge at lower temperatures (≤ 600 °C) were obtained by quantifying the fuel oxidation, intermediate species, and CO 2 production in comparison to the non-plasma conditions. Here, we observed significant enhancement of fuel oxidation from the plasma discharge between 400 and 500 °C. The CO 2 production at 500 °C with plasma was greater than that at 700 °C without plasma, reducing fuel oxidation temperature by 200+ °C. During tests, three distinct reaction stages were observed: a gas-phase transport limited stage, a surface reaction limited kinetic stage, and an oxygen ion diffusion limited stage. It was observed that plasma greatly improved the reactivity of the second stage at low temperature. In addition, no carbon deposits were observed on the resultant particles, even under the presence of plasma. M. species such as C 4 H 2 and C 6 H 6 not previously observed or predicted in CuO/CH 4 chemical looping were observed, with some species such as CH 3 OH only becoming detectable as total flowrate was increased from 50 to 1500sccm. A non-plasma reaction pathway for CH 4 based the observed species from the MBMS spectrum and previous predictions from reactive molecular dynamics simulations was created, providing a framework from which more complex plasma CuO mechanisms can be crafted from.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

AUTOIGNITION DELAY TIMES FOR REFORMATE GAS MIXTURES FROM METHANE GAS ENGINES

Methane slip is a prominent issue in natural gas reciprocating engines that are used in transportation and marine applications. The incomplete combustion that results in methane slip can be resolved with the introduction of hydrogen within the combustion mixture to improve methane oxidation and further enable combustion within the engine crevices where methane has previously remained unreacted. Steam methane reforming (SMR) is a common method used to produce hydrogen and can be used to design an onboard device to reduce methane slip from reciprocating engines. The development of this reformer device requires the validation of high-fidelity chemical kinetic models at the low temperatures of the crevice volumes of these engines. In this work, auto-ignition data is obtained using a shock tube at lean (φ—0.714 or λ—1.4) and stoichiometric (φ, λ = 1) equivalence ratios spanning a temperature range of 1042–1234 K at the 80-bar operating pressure of the test engine. Blends of methane, hydrogen, and reformate products from the SMR reaction are shock-heated in synthetic air, with the ignition delay time measured using an OH* chemiluminescence detector at 310 nm and a CH* detector at 430 nm. The experimental results are compared to several state-of-the-art chemical kinetic mechanisms from the literature. In general, most of the mechanisms show very good agreement with experiments at higher temperatures, with simulation results showing little deviation from experiments at lower temperatures. A sensitivity analysis was conducted, and the results reveal that the reaction H2 + CH3O2 = H + CH3O2H has a very significant role in determining low-temperature ignition delay times (IDTs) of SMR mixtures. These findings provide valuable insights into the chemical kinetics governing methane reformate combustion and contribute to the optimization of onboard reformer designs aimed at mitigating methane slip in natural gas-fueled engines.

Fraze, Matthew↗
DOE OSTI2023

Engineering Study of Svante’s Solid Sorbent Post-Combustion CO 2 Capture Technology at a Linde Steam Methane Reforming H 2 Plant

An initial engineering design study was performed for an advanced post combustion CO 2 capture (PCC) technology to be installed at a commercial-scale steam methane reforming (SMR) hydrogen plant located in the US Gulf Coast. The PCC process integrated the VeloxoTherm™ structured adsorbent technology from Svante for the CO 2 separation and CO 2 compression and purification and balance of plant systems provided by Linde. This pre-FEED equivalent study included following: (1) design basis, (2) basic engineering, including development of process flow diagrams and heat & material balances, (3) inside the battery limit (ISBL) equipment and systems specification, (4) balance of plant outside the battery limit (OSBL) equipment and systems specifications, (5) technology maturation plan, (6) hazard identification (HAZID) review, (7) environmental, health and safety (EH&S) assessment and environmental permitting analysis, (8) constructability review, (9) ISBL and OSBL EPC cost estimation, and (10) commercial-scale techno-economic analysis including capital expenditures (CAPEX) and operating expenditures (OPEX) and CO 2 capture cost estimates.

03 NATURAL GAS↗
DOE OSTI2022

Engineering Design of a Linde-BASF Advanced Post-Combustion CO 2 Capture Technology at a Linde Steam Methane Reforming H 2 Plant

Linde carried out an initial engineering design study for a Linde-BASF advanced post combustion CO 2 capture technology to be installed at a commercial-scale steam methane reforming (SMR) hydrogen plant located in the US Gulf Coast. This pre-FEED equivalent study included following: (1) basic design, including specific project scope definition and design basis, (2) basic engineering, including development of process flow diagrams and heat & material balances, (3) inside the battery limit (ISBL) equipment and systems specification, (4) balance of plant outside the battery limit (OSBL) equipment and systems specifications, (5) technology maturation plan, (6) hazard and operability (HAZOP) review, (7) environmental, health and safety (EH&S) assessment and environmental permitting analysis, (8) constructability review, (9) ISBL and OSBL EPC cost estimation, and (10) commercial-scale techno-economic analysis including capital expenditures (CAPEX) and operating expenditures (OPEX) and CO 2 capture cost estimates.

08 HYDROGEN↗
DOE OSTI2021

Integrated Capture and Conversion of CO 2 to Methane Using a Water-lean, Post-Combustion CO 2 Capture Solvent

Integrated Carbon Capture and Conversion of CO 2 into materials (IC3M) is an attractive solution to meet the global energy demand, reduce our dependence on fossil fuels and lower CO 2 emissions. In this work, using a water-lean post combustion capture solvent, (N-(2-ethoxyethyl)-3-morpholinopropan-1-amine) (2-EEMPA), >90% conversion of captured CO2 to hydrocarbons, mostly methane, is achieved in the presence of a heterogenous Ru catalysts under relatively mild reaction conditions (170 °C and <15 bar H 2 pressure). The catalytic performance was better in 2-EEMPA than aqueous 5M monoethanol amine (MEA). Operando NMR study showed in-situ formation of N-formamide intermediate, which underwent further hydrogenation to form methane and other higher hydrocarbons. The technoeconomic analyses (TEA) showed that the proposed integrated process can potentially improve the thermal efficiency by 5% and reduce the total capital investment and minimum synthetic natural gas (SNG) selling price by 32% and 12% respectively compared to conventional Sabatier process, highlighting the energetic and economic benefits of integrated capture and conversion. Methane derived from CO 2 and renewable H 2 source is an attractive fuel, and it has a great potential as a renewable hydrogen carrier as an environmentally responsible carbon capture and utilization approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Reducing Methane Emissions with an Engine Fuel Reformer

Southwest Research Institute (SwRI) designed and demonstrated a compact, plasma-based fuel reformer designed to reduce methane leaks from natural-gas engines used in pipeline compression and industrial power applications. The system uses pulsed electrical discharges to convert a small portion of methane (CH4) into hydrogen (H2) and light hydrocarbons, promoting more complete combustion and reducing unburned methane in the exhaust. The reformer was evaluated through bench-scale testing, high-flow facility testing, and engine-integration testing on representative low-speed and high-speed natural-gas engines. Measured methane-leak reductions ranged from 1 to 27 percent, depending on engine type and operating condition, while reformer energy consumption remained below one percent of total engine output. Design refinements addressed thermal and electrical challenges, resulting in reliable operation with minimal impact on engine control systems. The project achieved all performance objectives within budget and schedule, produced a patentable pulsed-power system design, and established a scalable, energy-efficient pathway for mitigating methane leaks from existing natural-gas engine infrastructure.

03 NATURAL GAS↗
DOE OSTI2021

Pulse Detonation Engine for Advanced Oxy-Combustion of Coal-Based Fuel for Direct Power Extraction Applications

Pressure gain combustion and magnetohydrodynamic (MHD) systems have the potential to provide a step increase in the efficiency of combined-cycle power plants. Specific advantages include a net pressure increase to the system instead of a pressure drop, the high temperature of the detonation waves can increase the efficiency of power extraction compared to other processes, significant thermal energy can be released in a compact region, and the high velocities of the flow increase extraction of electrical power. In summary, a pressure gain combustor coupled with a MHD has the potential to be transformative. Despite the potential advantages, relatively little research has been conducted considering coupled pressure gain combustion systems with MHD systems. With this background and motivation, the overall goal of this effort was to advance the knowledge, technology, and computational tools associated with coupled detonation and MHD systems. A joint experimental and computational approach was used while seeking to accomplish the goals of this work. Specifically, two pulse detonation engines were developed and used for the experiments to produce detonations. Detonation speeds were measured for a variety of flow and fuel conditions (e.g., methane, propane, with coal particles). Preliminary electrical conductivity measurements were collected. An extensive amount of research was performed to identify sensitivities of detonation behaviors to the presence of combustion products. Computationally, a twofold approach was used in this work. First, a solver was developed for solving the governing equations for a reactive flow with coupled detonation and ionization chemistry. The solver was applied to study the impacts of seed material ionization on detonation. Second, a conservation element-solution element (CE-SE) based numerical solver for detonation studies with a reduced reaction mechanism for oxy-methane combustion was developed and verified on standard test cases. Key findings and contributions from this work are as follows. A system was developed for injecting powderized coal, or other seeding material, into a pulse-detonation system. The influence of a combustion product (i.e., CO 2 ) on detonation behavior was identified. Knowledge gained from this work is applicable to devices such as rotating detonation engines, where combustion products mix with fresh reactants. A system for measuring the electrical conductivity of the exhaust from a pulse-detonation engine was developed. The open-source solver, Clawpack, was extended to solve the reactive Euler equations for simulating detonations. A coupled combustion and ionization chemistry was developed in a single chemical kinetic model for methane oxidation. This model can be used to solve coupled MHD and detonation simulations. It was found that parasitic interactions from ionization chemistry with the magnetic field can reduce the detonation velocity by up to 8%, with a potential impact on power extraction of 15%. It is recommended that interactions between the detonation front and MHD field be considered. Higher gas temperatures and velocities were achieved owing to oxy-fuel detonations. Use of radical dissociation reactions in the reduced reaction mechanism, was found to be critical in predicting detonation temperature and velocity accurately.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2021

Impact of low reactivity fuel type on low load combustion, emissions, and cyclic variations of diesel-ignited dual fuel combustion

In this study, cyclic variations in dual fuel combustion with diesel ignition of three different low reactivity fuels (methane, propane, and gasoline) are examined under identical operating conditions. Experiments were performed on a single cylinder research engine (SCRE) at a low load of 3.3 bar brake mean effective pressure (BMEP). The start of injection (SOI) of diesel was varied from 280 to 330 absolute crank angle degrees (CAD). Engine speed, rail pressure, and boost pressure were held constant at 1500 rpm, 500 bar, and 1.5 bar, respectively. The energy substituted by the low reactivity fuel was fixed at 80% of the total energy input. It was found that diesel-methane (DM) and diesel-propane (DP) combustion were affected by diesel mixing to a greater extent than diesel-gasoline (DG) combustion due to the higher reactivity of gasoline. The magnitude of low temperature heat release was greatest for DG combustion followed by DM and DP combustion for all SOIs. The ignition delay for DG combustion was the shortest, followed by DM and DP combustion. DM and DP combustion exhibited more cyclic variations than DG combustion. Cyclic variations decreased for DM and DP combustion when SOI was advanced; however, DG combustion cyclic variations remained essentially constant for all SOIs. Earlier SOIs (280, 290, 300, and 310 CAD) for DM and (280, 290, and 300 CAD) for DP combustion indicated some prior-cycle effects on the combustion and IMEP (i.e. some level of determinism).

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 OSTI2022

Experimental Studies of Low-Load Limit in a Stoichiometric Micro-Pilot Diesel Natural Gas Engine

While operating at light loads, diesel pilot-ignited natural gas engines with lean premixed natural gas suffer from poor combustion efficiency and high methane emissions. This work investigates the limits of low-load operation for a micro-pilot diesel natural gas engine that uses a stoichiometric mixture to enable methane and nitrogen oxide emission control. By optimizing engine hardware, operating conditions, and injection strategies, this study focused on defining the lowest achievable load while maintaining a stoichiometric equivalence ratio and with acceptable combustion stability. A multi-cylinder diesel 6.7 L engine was converted to run natural gas premix with a maximum diesel micro-pilot contribution of 10%. With a base diesel compression ratio of 17.3:1, the intake manifold pressure limit was 80 kPa(absolute). At a reduced compression ratio of 15:1, this limit increased to 85 kPa, raising the minimum stable load. Retarding the combustion phasing, typically used in spark-ignition engines to achieve lower loads, was also tested but found to be limited by degraded diesel ignition at later timings. Reducing the pilot injection pressure improved combustion stability, as did increasing pilot quantity at the cost of lower substitution ratios. The lean operation further reduced load but increased NOx and hydrocarbon emissions. At loads below the practical dual-fuel limit, a transition to lean diesel operation will likely be required with corresponding implications for the aftertreatment system.

03 NATURAL GAS↗
DOE OSTI2024

In-Situ Species Concentration Measurements In Ammonia-Mix Flames Using Ftir Spectroscopy

Hydrogen and ammonia represent two carbon-free fuel sources that could be used in place of current fossil energy sources in combustion systems. To develop optimized ammonia combustion systems, validated modeling tools are needed. In the open literature, it has been shown that the complex chemistry associated with fuel-bound nitrogen contained in ammonia differs greatly from natural gas or hydrogen combustion. As a result, several new chemical kinetic mechanisms have been developed. Many of these mechanisms have been validated experimentally, however this has primarily focused on bulk parameters such as laminar flame speed and ignition delay time. Critically, high quality measurements of species concentrations are needed under controlled conditions which are easily represented by simple models. In this paper, direct, in-situ measurements of species concentrations and gas temperature are performed in a laminar flat-flame burner. This arrangement enables comparison with 1D model predictions, better isolating chemical kinetics from the fluid dynamics. Quantitative species concentrations are determined by absorption spectroscopy using an FTIR spectrometer. Fuel compositions representative of cracked ammonia (NH 3 /H 2 ) and ammonia-natural gas (NH 3 /CH 4 ) are considered for rich and lean equivalence ratios. A major focus of the paper is on the selection of spectral features for nitric oxide and ammonia and correcting for large amounts of baseline H 2 O absorption.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Experimental Combustion and Flame Characterization of a Chemical Looping-Based Oxidative Dehydrogenation Byproduct Fuel Mixture Containing High CO2 Dilution

Abstract This study investigates the combustion performance of a CO2-rich fuel mixture containing ethane and methane as active species using a constant volume combustion chamber. This fuel is obtained as a byproduct of a chemical looping-based oxidative dehydrogenation (Cl-ODH) process ethylene production. The byproduct gas mixture has 40.79% CO2, 39.49% ethane, and 4.88% methane by weight with other minor compounds. Using this fuel for energy extraction would improve the process efficiency of the ethane to ethylene conversion. After initial combustion modeling, the gas fuel mixture was reduced to just the major species: CO2, ethane, and methane. The mixture was then tested for flammability limits and combustion performance under spark-ignition conditions. Effects of ambient conditions like temperatures between 300 and 400 K with initial pressures from 1 to 10 bar were tested. The effects of stoichiometry were tested to understand flame velocities and heat release. The fuel mixture showed an overall reduced flame velocity compared to gasoline. Instability in combustion was believed to be caused by the dissociation of ethane under elevated conditions. At higher pressures, the flame produces lower cumulative heat release. Simulations were also performed using a model tuned to replicate the operations of the combustion chamber used in the experiments. Heat release and unburnt fuel mass data were calculated to identify the discrepancies in the combustion completeness at elevated pressures. The effects of CO2 quenching the flame coupled with the increased dissociation of the fuel species can lead to up to more than 75% of the fuel mixture being unburnt. Data from this study were used to modify a small-scale spark-ignition engine to use this fuel and produce usable energy.

Energy & Fuels↗
DOE OSTI2020

Strong temporal variability in methane fluxes from natural gas well pad soils

We measured methane and carbon dioxide fluxes at natural gas well pad soils and undisturbed soils in the Rocky Mountain and Gulf Coast regions of the United States, including producing and gas storage wells. We collected both short-term (15 min) and multi-day (between 3 and 8), continuous measurements at 47 well pads and two undisturbed locations. Methane fluxes varied by more than an order of magnitude over periods as short as 30 min (e.g., 19–593 mg m -2 h -1 in one instance), and diurnal and seasonal variability was also significant (e.g., spring-to-fall change from 509 to 14174 mg m -2 h -1 ). We hypothesize that short-term flux variability was caused by pulsed flow of methane during its migration through the subsurface. Barometric pressure and well conditions likely impacted fluxes, but we found only weak evidence for this. Bacterial methanotrophy appeared to impact methane flux magnitude and variability. We injected methane into the subsurface at one well, and we found that, while fluxes of methane and carbon dioxide, and combustible soil gas concentrations, increased in response to the injection, the response was not uniform, and fluxes exhibited high hourly-scale variability, in spite of a constant injection rate. Methane fluxes tended to be higher at well pad soils compared to background soils (often much higher), and fluxes tended to be higher at well pad locations closer to the well head.

03 NATURAL GAS↗