Probabilistic parameter estimation in a 2-step chemical kinetics model for n-dodecane jet autoignition

This paper demonstrates the development of a simple chemical kinetics model designed for autoignition of n-dodecane in air using Bayesian inference with a model-error representation. The model error, i.e. intrinsic discrepancy from a high-fidelity benchmark model, is represented by allowing additional variability in selected parameters. Subsequently, we quantify predictive uncertainties in the results of autoignition simulations of homogeneous reactors at realistic diesel engine conditions. We demonstrate that these predictive error bars capture model error as well. The uncertainty propagation is performed using non-intrusive spectral projection that can also be used in principle with larger scale computations, such as large eddy simulation. While the present calibration is performed to match a skeletal mechanism, it can be done with equal success using experimental data only (e.g. shock-tube measurements). Since our method captures the error associated with structural model simplifications, we believe that the optimised model could then lead to better qualified predictions of autoignition delay time in high-fidelity large eddy simulations than the existing detailed mechanisms. This methodology provides a way to reduce the cost of reaction kinetics in simulations systematically, while quantifying the accuracy of predictions of important target quantities.     

Modeling evaporation effects in conditional moment closure for spray autoignition

Simulations of an n-heptane spray autoigniting under conditions relevant to a diesel engine are performed using two-dimensional, first-order conditional moment closure (CMC) with full treatment of spray terms in the mixture fraction variance and CMC equations. The conditional evaporation term in the CMC equations is closed assuming interphase exchange to occur at the droplet saturation mixture fraction values only. Modeling of the unclosed terms in the mixture fraction variance equation is done accordingly. Comparison with experimental data for a range of ambient oxygen concentrations shows that the ignition delay is overpredicted. The trend of increasing ignition delay with decreasing oxygen concentration, however, is correctly captured. Good agreement is found between the computed and measured flame lift-off height for all conditions investigated. Analysis of source terms in the CMC temperature equation reveals that a convective–reactive balance sets in at the flame base, with spatial diffusion terms being important, but not as important as in lifted jet flames in cold air. Inclusion of droplet terms in the governing equations is found to affect the mixture fraction variance field in the region where evaporation is the strongest, and to slightly increase the ignition delay time due to the cooling associated with the evaporation. Both flame propagation and stabilization mechanisms, however, remain unaffected.     

Diethoxymethane as tailor-made fuel for gasoline controlled autoignition

Within the cluster of excellence “Tailor-Made Fuels from Biomass”  diethoxymethane (DEM) was identified as a promising fuel candidate from a production perspective. Synthesized by combining a bio-based feedstock and $C{O}_2$ as carbon source together with “green hydrogen” from water electrolysis DEM is defined as “bio-hybrid fuel” . To determine the molecules general applicability to a combustion system and to develop up combustion models a rapid screening of the ignition characteristics is performed in a rapid compression machine and a shock tube. Those suggest DEM being a potential fuel for gasoline controlled autoignition (GCAI) because of a relatively wide range of temperature independent ignition delay, a good autoignition behavior compared to conventional gasoline fuel and a multi-stage ignition behavior. To test the suitability of those molecules as a fuel and determine possible improvements to the production side, DEM was used in a single cylinder research engine operated in GCAI combustion mode. Compared to GCAI combustion with conventional RON95 E10 fuel, DME shows a significantly decreased ignition delay. As a consequence, the internal residual gas fraction, whose enthalpy is used to initiate autoignition, can be reduced and combustion stability is increased. Starting from similar combustion phasing using external exhaust gas recirculation to align the ignition behavior of DEM and RON95 E10, a variation of the intake temperature reveals that DEM has the potential to reduce the sensitivity of the combustion system.     

A study of the low temperature autoignition of methyl esters

The autoignition of a series of C₄ to C₈ fatty acid methyl esters has been studied in a rapid compression machine in the low and intermediate temperature region (650-850 K) and at increasing pressures (4-20 bar). Methyl hexanoate was selected for a full investigation of the autoignition phenomenology, including the identification and determination of the intermediate products of low temperature oxidation. The oxidation scheme and overall reactivity of methyl hexanoate has been examined and compared to the reactivity of C₄ to C₇n-alkanes in the same experimental conditions to evaluate the impact of the ester function on the reactivity of the n-alkyl chain. The low temperature reactivity leading to the first stage of autoignition is similar to n-heptane. However, the negative temperature coefficient region is located at lower temperature than in the case of the n-alkanes of corresponding reactivity. An evaluation of the distribution of esteralkyl radicals R and esteralkylperoxy radicals ROO gives an insight into the main reaction pathways.     

Investigation of the Livengood–Wu integral for modelling autoignition in a high-pressure bomb

The reaction progress variable, which is widely used in premixed and diffusion combustion studies, comprises a set of pre-selected intermediate species to denote reaction progress. Progress towards autoignition can also be traced by the Livengood–Wu (LW) integral. Autoignition occurs when the LW integral attains a value of unity. This concept is further explored by applying it to an inhomogeneous mixture scenario, to determine the time and place of autoignition occurrence. A semidetailed mechanism (137 species and 633 reactions) for n-heptane/iso-octane/toluene is used in this study. Two numerical schemes based on the LW integral are proposed and incorporated into a computational fluid dynamics platform, to model autoignition in a 3D configuration, when a spray is injected into a constant volume bomb under diesel engine conditions. Tabulated chemistry, a traditional method of modelling autoignition using information from pre-calculated igniting diffusion flames, is also used for comparison purposes. The associated predicted pressure profiles are compared with experimental measurements.     

LES based investigation of autoignition in turbulent co-flow configurations

The impact of turbulence on the autoignition of a diluted hydrogen jet in a hot co-flow of air is studied numerically. The LES combustion model used is successfully validated against experimental measurements and 3D DNS. Parametric studies are then carried out by separately varying turbulent intensity and integral length scale in the co-flow, while keeping all other boundary conditions unchanged. It is found that the impact of turbulence on the location of autoignition is non-trivial. For weak to mild turbulence, with a turbulent time scale larger than the minimum ignition delay time, autoignition is facilitated by increased turbulence. This is due to enhanced mixing between fuel and air, creating larger most reactive mixture fraction regions. On the other hand, for turbulent time scales smaller than the ignition delay time, the increased scalar dissipation rate dominates over the effect of increased most reactive mixture fraction regions, which leads to a rise in the autoignition length. Turbulence–chemistry interaction mechanisms are analysed in order to explain these observations.     

Impact of nitric oxide on n-heptane and n-dodecane autoignition in a new high-pressure and high-temperature chamber

A New One Shot Engine (NOSE) was designed to simulate the thermodynamic conditions at High Pressure-High Temperature like an actual common-rail diesel engine in order to study the compression ignition of spray. The volume of the combustion chamber provided with large optical windows simplified the implementation of various optical diagnostics. The advantage of this kind of set-up in comparison to pre-burn or flue chambers is that the initial gas mixture can be well controlled in terms of species and mole fraction. The purpose of this work was to investigate the impact of nitric oxide (NO) on ignition delay (ID) for two fuels with different cetane numbers: n-heptane, and n-dodecane. In the thermodynamic conditions chosen (60?bar and over 800–900?K), NO had a strong effect on ID, with increases in NO tending to reduce the ignition delay. Results showed that ID and Lift-Off Length (LOL) presented the same trend as a function of temperature and NO concentration. Experimentally, at 900?K the ignition of n-dodecane was promoted by NO up to 100?ppm, whilst higher NO levels did not further promote ignition and a stabilization of the value has been noticed. For n-heptane, stronger promoting effects were observed in the same temperature conditions: the ignition delays were monotonically reduced with up to 200?ppm NO addition. At a lower temperature (800?K) the inhibiting effect was observed for n-dodecane for [NO] greater than 40?ppm, whereas only a promoting effect was observed for n-heptane. The experimental results of LOL showed that NO shortened LOL in almost all cases, and this varied with both the NO concentration and the mixture temperature. Thus, fuels with shorter ignition delays produce shorter lift-off lengths.     

Conditional Moment Closure (CMC) applied to autoignition of high pressure methane jets in a shock tube

Autoignition of non-premixed methane–air mixtures is investigated using first-order Conditional Moment Closure (CMC). Turbulent velocity and mixing fields simulations are decoupled from the CMC calculations due to low temperature changes until ignition occurs. The CMC equations are cross-stream averaged and finite differences are applied to discretize the equations. A three-step fractional method is implemented to treat separately the stiff chemical source term. Two detailed chemical kinetics mechanisms are tested as well as two mixing models. The present results show good agreement with published experimental measurements for the magnitude of both ignition delay and kernel location. The slope of the predicted ignition delay is overpredicted and possible sources of discrepancy are identified. Both scalar dissipation rate models produce comparable results due to the turbulent flow homogeneity assumption. Further, ignition always occurs at low scalar dissipation rates, much lower than the flamelet critical value of ignition. Ignition is found to take place in lean mixtures for a value of mixture fraction around 0.02. The conditional species concentrations are in qualitative agreement with previous research. Homogeneous and inhomogeneous CMC calculations are also performed in order to investigate the role of physical transport in the present autoignition study. It is found that spatial transport is small at ignition time. Predicted ignition delays are shown to be sensitive to the chemical kinetics. Reasonable agreement with previous simulations is found. Improved formulations for the mixing model based on non-homogeneous turbulence are expected to have an impact.     

A phenomenological model for high Tc superconductors

We propose a phenomenological model describing the high T_c superconductors. Adjacent Cu-O layers have negative Josephson couplings, forcing the order paramater to change sign from one layer to the next. The number of closely spaed layers determines T_c.     

一种二次电子发射的复合唯象模型

二次电子发射模型的精度对二次电子倍增击穿阈值的模拟计算影响很大, 针对现有两种经典二次电子发射唯象模型的不足, 以修正Vaughan模型作为Furman模型中的真二次电子发射系数计算模型, 建立起一种二次电子发射的复合唯象模型. 该模型不仅适用于倍增击穿过程的数值模拟, 还很大程度上提高了与实验数据拟合的准确性. 通过对银和铝合金两种材料二次电子发射系数实验结果和模型拟合结果的对比发现, 在不同入射角情况下, 复合唯象模型的平均误差较原有两种模型降低了10%以上. 关键词： 二次电子发射 唯象模型 击穿阈值     

A phenomenological memristor model for short-term/long-term memory

Memristor is considered to be a natural electrical synapse because of its distinct memory property and nanoscale. In recent years, more and more similar behaviors are observed between memristors and biological synapse, e.g., short-term memory (STM) and long-term memory (LTM). The traditional mathematical models are unable to capture the new emerging behaviors. In this article, an updated phenomenological model based on the model of the Hewlett–Packard (HP) Labs has been proposed to capture such new behaviors. The new dynamical memristor model with an improved ion diffusion term can emulate the synapse behavior with forgetting effect, and exhibit the transformation between the STM and the LTM. Further, this model can be used in building new type of neural networks with forgetting ability like biological systems, and it is verified by our experiment with Hopfield neural network.     

A phenomenological model for optical properties of dielectric surfaces

A phenomenological model is proposed for the surfaces of dielectric or excitonic media. The reflection of the eleme$\text{n}$tary excitations is described in terms of a parameter of the form p = p₀exp(iφ). This describes a change of phase upon reflection and, with 0 ? P₀ ? 1, allows for surface roughness, which entails amplitude damping of the reflected excitation. The model is developed consistently with energy conservation, which plays a central role in this analysis. Combined with the idea of a dead layer this model reproduces the essential observed features of the normal incidence excitonic reflectance spectra without need to assume too large changes in the dead layer thickness.     

A phenomenological model for bake hardening in minimal carbon steels

The essence of bake hardening is to exploit the classical strain ageing in a positive way to increase the strength of the formed steel sheets used in outer body panel of a passenger car during the paint-baking operation. A new model that takes into account the strengthening contributions from Cottrell atmosphere and precipitate formation has been developed in the present work. The model predicts the increase in strength as a function of the amount of free solute C (calculated as a function of the annealing temperature), the amount of deformation, ageing temperature and time. The model predictions have been found to agree quite well with the experimental results; the individual contributions of Cottrell atmosphere and precipitation strengthening have been quantified.     

A phenomenological model of percolating magnetic nanostructures

Transport and magnetotransport properties were analysed systematically in percolating magnetic nanostructures such as Ni-rich and films. These granular magnetic films exhibit giant Hall effect. We identified features which are common and unique to these systems. Among the features are the correlation between a -like temperature dependent resistivity and a particle size distribution having a large fraction of small nanometer sized particles, and the power law dependence between the magnetoresistivity and the room temperature resistivity. Assuming the presence of nanometer sized particles in the percolating conduction channels whose contributions are sensitive to temperature and the external magnetic field, we developed a phenomenological model to explain all the common features. Received 4 November 1998     

Autoignition of condensed hydrocarbon fuels in non-premixed flows at elevated pressures

Experimental and computational investigation is carried out to elucidate the fundamental mechanism of autoignition of n-heptane, n-decane, and n-dodecane in non-premixed flows at elevated pressures up to 6 bar. The counterflow configuration is employed. In this configuration, an axisymmetric flow of a gaseous oxidizer stream is directed over the surface of an evaporating pool of liquid fuel. The oxidizer stream is a mixture of oxygen and nitrogen. The experiments are conducted at a fixed value of mass fraction of oxygen and at a fixed low value of strain rate. The temperature of the oxidizer stream at autoignition, T_ig, is measured as a function of pressure, p. Computations are carried out using skeletal mechanisms constructed from a detailed mechanism and critical conditions of autoignition are predicted. The experimental data and predictions show that, for all fuels tested, T_ig decreases with increasing p. At a fixed value of p, T_ig for n-dodecane is the lowest, followed by n-decane and n-heptane. This indicates that n-dodecane is the most easily ignited, followed by n-decane and n-heptane. This is in agreement with previous experimental and computational studies at 1 atm, where a similar order of reactivities for these fuels was observed at low strain rates. Flame structures at conditions before and at conditions immediately after autoignition are calculated. A noteworthy finding is that low temperature chemistry is found to play a dominant role in promoting autoignition. The influence of low temperature chemistry is found to increase with increasing pressure.     

A reduced model for nanoparticle coating in non-equilibrium plasma

In this Letter, a reduced model is developed based on the full model presented earlier [Yarin et al., J. Appl. Phys. 99 (6) (2006) 064310] for the deposition of amorphous hydrogenated carbon onto particles in a methane–hydrogen plasma. The reduced model is developed based on the assumption that, under certain conditions, chemistry may be decoupled from transport. The results from the reduced model are compared to the results from the full model for particle charge and growth rate of the deposited layer. It is shown that the two models are in good agreement for submicron particles that are of interest in nanoparticle coating in low-pressure plasma reactors. The reduced model is computationally far less expensive as compared to the full model and can be implemented for simulation of a large number of nanoparticles in plasma reactors.     

A phenomenological bag model with variable bag pressure

We examine the consequences of a variable (density-dependent) bag pressure term and a fixed hadronic size in the phenomenological MIT bag model for hadron spectroscopy. Mass spectrum of the low-lying baryons and mesons, baryon magnetic moments and the hadron mass splittings are estimated. These are found to be in closer agreement with experiment than the MIT results.