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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Kinetic beaming in radiative relativistic magnetic reconnection: a mechanism for rapid gamma-ray flares in jets

ABSTRACT Rapid gamma-ray flares pose an astrophysical puzzle, requiring mechanisms both to accelerate energetic particles and to produce fast observed variability. These dual requirements may be satisfied by collisionless relativistic magnetic reconnection. On the one hand, relativistic reconnection can energize gamma-ray emitting electrons. On the other hand, as previous kinetic simulations have shown, the reconnection acceleration mechanism preferentially focuses high energy particles – and their emitted photons – into beams, which may create rapid blips in flux as they cross a telescope’s line of sight. Using a series of 2D pair-plasma particle-in-cell simulations, we explicitly demonstrate the critical role played by radiative (specifically inverse Compton) cooling in mediating the observable signatures of this ‘kinetic beaming’ effect. Only in our efficiently cooled simulations do we measure kinetic beaming beyond one light crossing time of the reconnection layer. We find a correlation between the cooling strength and the photon energy range across which persistent kinetic beaming occurs: stronger cooling coincides with a wider range of beamed photon energies. We also apply our results to rapid gamma-ray flares in flat-spectrum radio quasars, suggesting that a paradigm of radiatively efficient kinetic beaming constrains relevant emission models. In particular, beaming-produced variability may be more easily realized in two-zone (e.g. spine-sheath) set-ups, with Compton seed photons originating in the jet itself, rather than in one-zone external Compton scenarios.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Fully kinetic simulations of strong steady-state collisional planar plasma shocks

We report on simulations of strong, steady-state collisional planar plasma shocks with fully kinetic ions and electrons, independently confirmed by two fully kinetic codes (an Eulerian continuum and a Lagrangian particle-in-cell). While kinetic electrons do not fundamentally change the shock structure as compared with fluid electrons, we find an appreciable rearrangement of the preheat layer, associated with nonlocal electron heat transport effects. The electron heat-flux profile qualitatively agrees between kinetic- and fluid-electron models, suggesting a certain level of “stiffness,” though substantial nonlocality is observed in the kinetic heat flux. We also find good agreement with nonlocal electron heat-flux closures proposed in the literature. Finally, in contrast to the classical hydrodynamic picture, we find a significant collapse in the “precursor” electric-field shock at the preheat layer leading edge, which correlates with the electron-temperature gradient relaxation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Kinetic frustration by limited bond availability controls the LAT protein condensation phase transition on membranes

LAT is a membrane-linked scaffold protein that undergoes a phase transition to form a two-dimensional protein condensate on the membrane during T cell activation. Governed by tyrosine phosphorylation, LAT recruits various proteins that ultimately enable condensation through a percolation network of discrete and selective protein-protein interactions. Here, we describe detailed kinetic measurements of the phase transition, along with coarse-grained model simulations, that reveal that LAT condensation is kinetically frustrated by the availability of bonds to form the network. Unlike typical miscibility transitions in which compact domains may coexist at equilibrium, the LAT condensates are dynamically arrested in extended states, kinetically trapped out of equilibrium. Modeling identifies the structural basis for this kinetic arrest as the formation of spindle arrangements, favored by limited multivalent binding interactions along the flexible, intrinsically disordered LAT protein. These results reveal how local factors controlling the kinetics of LAT condensation enable formation of different, stable condensates, which may ultimately coexist within the cell.

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

Revealing the Electrochemical Kinetics of Electrolytes in Nanosized LiFePO 4 Electrodes

Lithium-ion battery rate performance is ultimately limited by the electrolyte, yet the behaviors of electrolytes during high-rate (dis)charge remain elusive to electrochemical measurement. Herein, we develop and study a nanosized LiFePO 4 model system in which the electrolyte completely controls the electrochemical kinetics of the porous electrode. Impedance spectroscopy, cyclic voltammetry, and rate performance testing prove that ion transport in the electrolyte is the sole rate-limiting process, even in thin electrodes. A novel pseudo-steady-state extrapolation (S3E) method for Tafel analysis shows that LiFePO 4 obeys Butler-Volmer kinetics with a transfer coefficient of 3. The combination of these unexpectedly rapid interfacial kinetics and an activation barrier for phase transformation causes extreme reaction heterogeneity, which manifests as a moving reaction zone. Resistance versus capacity analysis enables direct measurement of electrolyte resistance growth during high-rate (dis)charge, revealing how the interaction between concentration polarization and a moving reaction zone controls electrolyte rate performance in LiFePO 4 electrodes. This work elucidates the profound impacts of the electrolyte on electrochemical measurements in porous battery electrodes: when the active material is not rate limiting, it is impossible to directly measure the intrinsic kinetics of the active material, but conversely, it becomes possible to directly measure the kinetics of the electrolyte.

Electrochemistry↗
DOE OSTI2025

Kinetic Model of Photochemical Nitrogen Reduction [SWR-25-97]

The code in this repository was used to model the kinetics of photochemical nitrogen reduction. Each directory represents a manuscript. The directory titled Dahl_CRPS_2025 contains the code used to fit the kinetic models presented in the manuscript titled, "Pre-steady-state kinetics of nanocrystal:molybdenum nitrogenase biohybrids reveals hole-scavenging efficiency is critical to achieving N2 reduction" by Peter J. Dahl, Lauren M. Pellows, Zhi-Yong Yang, Lance C. Seefeldt, John W. Peters, Gordana Dukovic, David W. Mulder, and Paul W. King. Molybdenum (Mo) nitrogenase is a two-component enzyme complex that catalyzes the reduction of dinitrogen to ammonia and protons to hydrogen gas. We have shown that electrons for dinitrogen reduction can be delivered photochemically to the catalytic MoFe protein component by CdS nanocrystals. In this study, we used electron paramagnetic resonance spectroscopy to measure the transient populations of catalytic intermediates. We fit the populations with a pre-steady-state kinetic model which allowed us to distinguish between productive and non-productive reaction pathways and extract the rate constants for the reaction. Our results demonstrated that the rate of catalytic electron delivery into MoFe protein increased with the concentration of sacrificial electron donor. This enabled electron delivery to exceed the rate of hydride protonation, a relaxation pathway which competes with N2 binding. Thus, managing the balance between electron transfer and hole transfer reactions is required to achieve a kinetic regime that favors N2 reduction.

Dahl, Peter [National Renewable Energy Laboratory ↗
DOE OSTI2025

Kinetic Deep Learning v0.1

Here, we present a method that uses protein levels to predict times series of metabolite concentrations. Understanding this type of pathway dynamics is important in order to predict the behavior of the pathway and, more pragmatically, to be able to design biological systems (such as strains bioengineered to produce chemical products) reliably. Typically, for this purpose, kinetic models consisting of differential equations based on the Michaelis-Menten dynamics have been used in the past. However, these methods can rarely produce good fits to measured data time series. Possibly, this happens because the kinetic constants are unknown or are different from the ones measured in vivo, or perhaps because Michaelis-Menten dynamics is not a satisfactory description. In order to improve the predictive nature of these kinetic models we have eliminated the Michaelis-Menten description of pathway dynamics and we have substituted it by algorithms that automatically learn these dynamics from previously obtained metabolomics and proteomics data using machine learning approaches. Specifically, kinetic deep learning uses deep learning to map proteomics time series to metabolite concentration time series, instead of learning the first metabolite derivative and integrating in (as in the first version of kinetic learning). This approach is shown to provide good to excellent results with a data set specifically collected for this purpose.

Garcia Martin, Hector [Joint BioEnergy Institute (↗
DOE OSTI2022

Assessment of Physics Models for Phase Transition Kinetics

The time dependence of phase diagrams and how to model rate dependent transitions remains one of the key unanswered questions in physics. When a material is loaded dynamically through equilibrium phase boundaries, it is the kinetics that determines the real time expression of a phase transition. Here we report the atomic and nanosecond-scale quantification of kinetics of shock-driven phase transition in multiple materials. We uniquely make use of a both a simple shock as well as shock-and-hold loading pathways compress different crystalline solids and induce structural phase transitions below melt. Coupling shock loading with time-resolved synchrotron x-ray diffraction (DXRD), we probe the structural transformations of these solids in the short-lived high pressure and temperature states generated. The novelty and power of using DXRD for the assessment of kinetics of phase transitions lies in the ability to discover and identify new phases and to examine kinetics without prior knowledge of a material's phase diagram. Our results provide a quantified expression and a physics model of kinetics of formation of high-pressure phases under shock loading: transition incubation time, evolution, completion time and crystallization rate.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Kinetic modeling of microbial growth, enzyme activity, and gene deletions: An integrated model of β-glucosidase function in Cellvibrio japonicus

Understanding the complex growth and metabolic dynamics in microorganisms requires advanced kinetic models containing both metabolic reactions and enzymatic regulation to predict phenotypic behaviors under different conditions and perturbations. Most current kinetic models lack gene expression dynamics and are separately calibrated to distinct media, which consequently makes them unable to account for genetic perturbations or multiple substrates. This challenge limits our ability to gain a comprehensive understanding of microbial processes towards advanced metabolic optimizations that are desired for many biotechnology applications. Here, we present an integrated computational and experimental approach for the development and optimization of mechanistic kinetic models for microbial growth and metabolic and enzymatic dynamics. Our approach integrates growth dynamics, gene expression, protein secretion, and gene-deletion phenotypes. We applied this methodology to build a dynamic model of the growth kinetics in batch culture of the bacterium Cellvibrio japonicus grown using either cellobiose or glucose media. The model parameters were inferred from an experimental data set using an evolutionary computation method. The resulting model was able to explain the growth dynamics of C. japonicus using either cellobiose or glucose media and was also able to accurately predict the metabolite concentrations in the wild-type strain as well as in β-glucosidase gene deletion mutant strains. We validated the model by correctly predicting the non-diauxic growth and metabolite consumptions of the wild-type strain in a mixed medium containing both cellobiose and glucose, made further predictions of mutant strains growth phenotypes when using cellobiose and glucose media, and demonstrated the utility of the model for designing industrially-useful strains. Importantly, the model is able to explain the role of the different β-glucosidases and their behavior under genetic perturbations. Here, this integrated approach can be extended to other metabolic pathways to produce mechanistic models for the comprehensive understanding of enzymatic functions in multiple substrates.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Non-equilibrium low-temperature plasma-assisted combustion of iso-octane: Perturbing pyrolysis and oxidation kinetics

Here, in this study, a plasma-coupled flow reactor facility is used to examine the effects of non-equilibrium low-temperature plasmas on perturbing the pyrolysis and oxidation kinetics of iso-octane. Experiments were performed in highly dilute reactive mixtures of nitrogen, at near isothermal conditions for temperatures ranging from 523 K to 1203 K. Experiments cumulatively demonstrated enhanced chemical reactivity with the plasma for temperatures below 900 K, and a lowering of the hot-ignition temperature. Detailed kinetic insight was derived from a 0D plasma-coupled kinetic model, utilizing a constructed mechanism that combined both plasma-specific chemistry and the neutral combustion chemistry. For pyrolysis conditions, the model displayed relatively good agreement with fuel consumption and the formation of most intermediates compared to the experimental data, demonstrating the model is able to accurately predict primary radical formation from the plasma directly interacting with the fuel. Enhanced reactivity was attributed to collisional quenching of excited-states of N 2 with fuel, which led to efficient fuel fragmentation and enhancement of the H-radical flux. For oxidation conditions, the model displayed satisfactory agreement with the experiments. Model predictions were able to accurately predict fuel consumption and most intermediate speciation data for T > 800 K, but most discrepancies were towards T < 800 K in particular with oxygenated intermediates. In the presence of oxygen, plasma effects were predominantly spent on efficient enhancement of O- and H-radical fluxes, leading to further fuel fragmentation and initiation of both the OH- and HO 2 -radical pools. Subsequent reactivity of iso-octane was then dictated by the response of the temperature-dependent neutral chemistry. At low-temperatures (T = 643 K), enhanced fuel radicals and O 2 -additon chemistry lead to the formation of oxygenated species, while at intermediate temperatures (T = 843 K) net decrease in OH-radical reactivity led to an increase in hydrocarbon speciation. Near the self-ignition threshold (T = 1163 K), radicals generated by high-temperature branching reactions dominate the oxidation process and effectively ignition. This study ultimately demonstrated that the enhancement of radicals afforded by the plasma causes a deviation in known understanding of iso-octane kinetics in some regards and warrants future studies to reconcile these discrepancies.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Distinguishing Surface and Bulk Reactivity: Concentration-Dependent Kinetics of Iodide Oxidation by Ozone in Microdroplets

Iodine oxidation reactions play an important role in environmental, biological, and industrial contexts. The multiphase reaction between aqueous iodide and ozone is of particular interest due to its prevalence in the marine atmosphere and unique reactivity at the air–water interface. Here, we explore the concentration dependence of the I – + O 3 reaction in levitated microdroplets under both acidic and basic conditions. To interpret the experimental kinetics, molecular simulations are used to benchmark a kinetic model, which enables insight into the reactivity of the interface, the nanometer-scale subsurface region, and the bulk interior of the droplet. For all experiments, a kinetic description of gas- and liquid-phase diffusion is critical to interpreting the results. We find that the surface dominates the iodide oxidation kinetics under concentrated and acidic conditions, with the reactive uptake coefficient approaching an upper limit of 10 –2 at pH 3. In contrast, reactions in the subsurface dominate under more dilute and alkaline conditions, with inhibition of the surface reaction at pH 12 and an uptake coefficient that is 10× smaller. In conclusion, the origin of a changing surface mechanism with pH is explored and compared to previous ozone-dependent measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Kinetic Isotope Effects: Interpretation and Prediction Using Degrees of Rate Control

Kinetic isotope effects (KIEs) have been used for decades in catalysis research as a tool for clarifying reaction mechanisms. Significant primary kinetic isotope effects have usually been interpreted as being a result of isotope substitution at a site of bond breaking (or forming) in the rate-determining step in the reaction mechanism. However, quantitative analysis of the magnitude of the KIE in complex multistep reaction mechanisms is seldom reported. We prove here that the logarithm of the rate ratio for two isotopes is the weighted average over all species in the mechanism of their standard-state free energy difference between the two isotopes, divided by RT. The weighting factor is the degree of rate control (DRC) for that species (e.g., transition state, intermediate, reactant) when the rate is measured separately for each isotope. It is instead the degree of selectivity ratio control (DSRC) when the KIE is measured as the product selectivity in a parallel competition between two isotopes within the same reactant molecule. Since only a few species have non-zero DRCs (or DSRCs) for most reactions, only these few contribute to this weighted average and the KIE. We show that this provides a simple way to interpret and quantitatively predict kinetic isotope effects that is powerful in the insights it provides, allowing one to evaluate directly which species contribute most to the KIE. By applying it to H/D KIEs in several example mechanisms, we further show that the traditional way of interpreting KIEs that focuses only on the rate-determining step can easily lead to misunderstanding of KIE and the reaction mechanism. Finally, this highlights the importance to consider the effect of isotope substitution on the energies of all species with large DRCs (i.e, those whose energies are kinetically relevant). This method also offers opportunities for quantitative validation of mechanism-based microkinetic models.

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

Kinetics Measurements in Resistive Electrolytes Using Ring-Disk Electrode: Ring as Current “Shield” Enables Uniform Disk Current Distribution

Rotating disk electrodes are commonly used for electrochemical kinetics measurements. A major disadvantage of these types of electrodes is their nonuniform secondary current distribution, especially when performing electroanalytical measurements in resistive electrolytes. Such nonuniform current distribution can render the values of kinetics constants extracted from the disk electrode to be highly inaccurate. Furthermore, one emerging class of electrolytes that suffer from low ionic conductivities is deep eutectic solvents (DES). DES are a promising class of electrolytes for various emerging applications; however, due to their resistive nature, the secondary current distribution when using them is typically highly nonuniform. For example, the Wagner number when measuring Cu²⁺/Cu⁺ kinetics in choline chloride–ethylene glycol DES (1:4 molar ratio of ChCl:EG) is very low (<0.1), indicating highly nonuniform current distribution over the disk electrode. We show here that the Cu²⁺/Cu⁺ exchange current density measured using disk electrodes is very inaccurate due to the aforementioned nonuniform current distribution. To obtain uniform disk current distribution, we employ here a coplanar concentric rotating ring-disk electrode (RRDE), where the ring serves the function of a current “shield.” Specifically, we show using modeling that the ring minimizes the current distribution nonuniformity at the disk by effectively shielding the disk against current spikes near the disk edge. This enables improved precision in electrode kinetics measurements for the Cu²⁺/Cu⁺ couple in resistive DES. To enable broad applicability of this technique, an analytical expression based on the Wagner number is integrated into an iterative algorithm to help users identify ring conditions to achieve uniform current distribution and thus improved electroanalytics at the disk.

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

Putting multipoint kinetics to the test: preliminary analysis of the MUSE-4 experiment with APOLLO3

Modeling neutron kinetics is a challenging task and over the years, several approaches have been developed offering different tradeoffs between precision and cost. Probably the most popular one is point kinetics (PK), which, despite being very cheap, provides good results for many applications. One of the limitations of PK is that it is not able to model effects that happen before the prompt jump time scale. In practice, applications, where those time scales are interesting, are rare and those for which experimental data are available are even rarer. One of those cases is the MUSE-4 experiment for which the focus is on the very fast behavior and where we have no thermal feedback. As we have shown in a recent paper, a simple extension of PK, known as multipoint kinetics (MPK), can overcome this limitation. In this paper, which is intended as a preliminary study, we show how a simple MPK model can qualitatively reproduce the fast behavior that we cannot model with PK. Moreover, we will show how to exploit its low cost and compact form to model also slow effects as the precursors built up, behaviours that are not affordable to model with more expensive techniques, such as kinetic Monte Carlo simulations. For the periodic pulse transients with no feedbacks we will also provide an analytical solution in closed form. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Development of a point kinetics subroutine for Molten Salt reactors in RELAP5-3D

RELAP5-3D has historically focused on accurate modeling of design-basis and beyond-design-basis accidents in solid fuel light-water reactors. The assumption used in solid fuel reactors that delayed neutron precursors remain at the location in which they were produced is inherently incorrect for a molten salt reactor with flowing fuel. Therefore, new methods for modeling MSR kinetics were required. Subroutine used in RELAP5-3D were updated to analyze point kinetics in a molten salt reactor during both steady state and transient analyses. The phenomena related to MSR kinetics that were added to RELAP5-3D include arrays to store previous values for independent and dependent variables, arrays to add terms to existing kinetics equations, and a new reactivity bias term. A custom MATLAB assessment code was used to establish a suite of verification tests. This capability is undergoing final documentation and testing for public release with a future version of RELAP5-3D.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

Thermodynamic and Kinetic Modeling of Co-utilization of Glucose and Xylose for 2,3-BDO Production by Zymomonas mobilis

Prior engineering of the ethanologen Zymomonas mobilis has enabled it to metabolize xylose and to produce 2,3-butanediol (2,3-BDO) as a dominant fermentation product. When co-fermenting with xylose, glucose is preferentially utilized, even though xylose metabolism generates ATP more efficiently during 2,3-BDO production on a BDO-mol basis. To gain a deeper understanding of Z. mobilis metabolism, we first estimated the kinetic parameters of the glucose facilitator protein of Z. mobilis by fitting a kinetic uptake model, which shows that the maximum transport capacity of glucose is seven times higher than that of xylose, and glucose is six times more affinitive to the transporter than xylose. With these estimated kinetic parameters, we further compared the thermodynamic driving force and enzyme protein cost of glucose and xylose metabolism. It is found that, although 20% more ATP can be yielded stoichiometrically during xylose utilization, glucose metabolism is thermodynamically more favorable with 6% greater cumulative Gibbs free energy change, more economical with 37% less enzyme cost required at the initial stage and sustains the advantage of the thermodynamic driving force and protein cost through the fermentation process until glucose is exhausted. Glucose-6-phosphate dehydrogenase (g6pdh), glyceraldehyde-3-phosphate dehydrogenase (gapdh) and phosphoglycerate mutase (pgm) are identified as thermodynamic bottlenecks in glucose utilization pathway, as well as two more enzymes of xylose isomerase and ribulose-5-phosphate epimerase in xylose metabolism. Acetolactate synthase is found as potential engineering target for optimized protein cost supporting unit metabolic flux. Pathway analysis was then extended to the core stoichiometric matrix of Z. mobilis metabolism. Growth was simulated by dynamic flux balance analysis and the model was validated showing good agreement with experimental data. Dynamic FBA simulations suggest that a high agitation is preferable to increase 2,3-BDO productivity while a moderate agitation will benefit the 2,3-BDO titer. Taken together, this work provides thermodynamic and kinetic insights of Z. mobilis metabolism on dual substrates, and guidance of bioengineering efforts to increase hydrocarbon fuel production.

23-butanediol↗
DOE OSTI2025

Kinetically Dormant Ni‐Rich Layered Cathode During High‐Voltage Operation

Abstract The degradation of Ni‐rich cathodes during long‐term operation at high voltage has garnered significant attention from both academia and industry. Despite many post‐mortem qualitative structural analyses, precise quantification of their individual and coupling contributions to the overall capacity degradation remains challenging. Here, by leveraging multiscale synchrotron X‐ray probes, electron microscopy, and post‐galvanostatic intermittent titration technique, the thermodynamically irreversible and kinetically reversible capacity loss is successfully deconvoluted in a polycrystalline LiNi 0.83 Mn 0.1 Co 0.07 O 2 cathode during long‐term charge/discharge cycling in full cell configuration. Contradicting the dramatic capacity loss, the layered structure remains highly alive even after 1000 cycles at 4.6 V while undergoing a three‐order of magnitude reduction in the mass transfer kinetics, leading to almost fully recoverable capacity under kinetic‐free conditions. Such kinetic dormant behavior after cycling is not simply ascribed to poor chemical diffusion by reconstructed cathode surface but highly synchronizes with the lattice strain evolution stemming from the structural heterogeneity between deeply delithiated layered and degraded rock‐salt phases at high voltage. These findings deepen the degradation mechanism of high‐voltage cathodes to achieve long‐cycling and fast‐charging performance.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Kinetic Limitations in Single-Crystal High-Nickel Cathodes

High-nickel cathodes attract immense interest for use in lithium-ion batteries, to boost Li-storage capacity while reducing cost. For overcoming the intergranular-cracking issue in polycrystals, single-crystals are considered an appealing alternative, but aggravating concerns on compromising the electrochemical kinetics of electrodes. We report here a quantitative assessment of electrochemical reaction in single-crystal LiNi 0.8 Mn 0.1 Co 0.8 O 2 using operando hard X-ray microscopy/spectroscopy, revealing a strong dependence of redox kinetics on the state of charge (SOC) - being sluggish at low SOC while increasing rapidly as SOC increases both in the bulk electrode and individual particles. The observation is corroborated by transport measurements and finite-element simulation, indicating that the sluggish kinetics in single-crystals is governed by ionic transport at low SOC and may be alleviated through synergistic interaction with polycrystals integrated into a same electrode. Finally, with the elucidated mechanistic origin and alleviation solution of kinetic limitations in single-crystal high-Ni cathodes, this work constitutes a step forward in enabling their practical deployment.

25 ENERGY STORAGE↗
DOE OSTI2020

A detailed chemical kinetic modeling and experimental investigation of the low- and high-temperature chemistry of n-butylcyclohexane

Chemical kinetic models of gasoline, jet, and diesel fuels and their mixtures with bioderived fuels are needed to assess fuel property effects on efficiency, emissions, and other performance metrics in internal combustion and gas turbine engines. As these real fuels have too many fuel components to be included in a chemical kinetic model, surrogate fuels containing fewer components are used to represent them. These surrogate fuels mimic the chemical classes or molecular structures contained in the real fuel. One of the important chemical classes in gasoline, jet, and diesel fuels comprises cyclohexanes. Cyclohexanes comprise about 30% or more by weight in diesel fuel. Also, Mueller et al proposed n-butylcyclohexane (nBCH) as a component in a nine-component surrogate palette to represent the ignition properties, distillation curve, density, and molecular structures of a diesel certification fuel. Herein, experimental measurements of the ignition delay times (IDTs) of nBCH in a shock tube and in a rapid compression machine are reported over a wide range of temperature, pressure, and equivalence ratio important for enabling the validation of a chemical kinetic model for nBCH for combustion in diesel engines. The range of conditions are temperatures of 630–1420 K, pressures of 10, 30, and 50 bar, and equivalence ratios of 0.3, 0.5, 1.0, and 2.0 in ‘air’. A detailed chemical model is developed for nBCH to simulate its ignition at both low and high-temperature conditions and at relevant elevated pressures. The experimentally measured IDTs are used to improve and validate the chemical kinetic model.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗