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Technical Paper

Analysis of NH3 Diffusion Phenomena in a Selective Catalytic Reduction Coated Diesel Particulate Filter Catalyst Using a Simple One-Dimensional Core Model

This paper describes a method for estimating constants related to NH3 gas diffusion phenomena to the active sites in a selective catalytic reduction diesel particulate filter (SCR/DPF) catalyst. A simple one-dimensional NH3 gas diffusion model based on the pore structure inside the catalyst was developed and used to estimate the intracrystalline diffusion coefficient. It was shown that the estimated value agreed well with experimental data.
Technical Paper

Modeling Three-Way Catalyst Converters During Cold Starts And Potential Improvements

Three-way catalyst (TWC) converters are often used to purify toxic substances contained in exhaust emissions from gasoline engines. However, a large amount of CO, NOx and THC may be emitted before the TWC reaches its light-off temperature during a cold start. In this work, a numerical model was developed for studying the purification performance of a close-coupled TWC converter during the cold start period. The TWC model was built using axisuite, commercial software by Exothermia S.A. Model gas experiments were designed for calibrating the chemical reaction scheme and corresponding reaction rate parameters in the TWC model. The TWC model was able to simulate the purification performance of CO, NOx and THC under both lean and rich air-fuel equivalence ratios (λ) for different conditions. The light-off temperature and oxygen storage capacity (OSC) behavior were also successfully validated in the model. Vehicle tests were conducted on a chassis dynamometer to verify the TWC model.
Technical Paper

Exhaust Purification Performance Enhancement by Early Activation of Three Way Catalysts for Gasoline Engines Used in Hybrid Electric Vehicles

Three-way catalyst (TWC) converters are used to remove harmful substances (e.g., carbon monoxide (CO), nitrogen oxides (NOx), and hydrocarbons (HC)) emitted from gasoline engines. However, a large amount of emissions could be emitted before the TWC reaches its light-off temperature during a cold start. For hybrid electric vehicles (HEVs) powered by gasoline engines, the emission purification performance by TWC converters unfortunately deteriorates because of mode switching from engine to battery and vice versa, which can repeatedly generate cold start conditions for the TWCs. In this study, aiming to reduce emissions from series HEVs by early activation of TWCs, numerical simulations and experiments are carried out. An HEV is tested on a chassis dynamometer in the Worldwide Light-duty Test Cycle (WLTC) mode. The upstream and downstream gas conditions of the close-coupled catalyst converter are measured.
Technical Paper

A Fundamental Study on Combustion Characteristics in a Pre-Chamber Type Lean Burn Natural Gas Engine

Pre-chamber spark ignition technology can stabilize combustion and improve thermal efficiency of lean burn natural gas engines. During compression stroke, a homogeneous lean mixture is introduced into pre-chamber, which separates spark plug electrodes from turbulent flow field. After the pre-chamber mixture is ignited, the burnt jet gas is discharged through multi-hole nozzles which promotes combustion of the lean mixture in the main chamber due to turbulence caused by high speed jet and multi-points ignition. However, details mechanism in the process has not been elucidated. To design the pre-chamber geometry and to achieve stable combustion under the lean condition for such engines, it is important to understand the fundamental aspects of the combustion process. In this study, a high-speed video camera with a 306 nm band-pass filer and an image intensifier is used to visualize OH* self-luminosity in rapid compression-expansion machine experiment.
Technical Paper

Analysis and Modeling of NOx Reduction Based on the Reactivity of Cu Active Sites and Brønsted Acid Sites in a Cu-Chabazite SCR Catalyst

The NOx-reducing activity of a Cu-chabazite selective catalytic reduction (SCR) catalyst was analyzed over a wide temperature range. The analysis was based on the ammonia SCR (NH3-SCR) mechanism and accounted for Cu redox chemistry and reactions at Brønsted acid sites. The reduction of NOx to N2 (De-NOx) at Cu sites was found to proceed via different paths at low and high temperatures. Consequently, the rate-limiting step of the SCR reaction at Cu sites varied with the temperature. The rate of NOx reduction at Cu sites below 200°C was determined by the rate of Cu oxidation. Conversely, the rate of NOx reduction above 300°C was determined by the rate of NH3 adsorption on Cu sites. Moreover, the redox state of the active Cu sites differed at low and high temperatures. To clarify the role of the chabazite Brønsted acid sites, experiments were also performed using a H-chabazite catalyst that lacks Cu sites.
Technical Paper

Kinetic Modeling of Ammonia-SCR and Experimental Studies over Monolithic Cu-ZSM-5 Catalyst

Ammonia-selective catalytic reduction (SCR) systems have been introduced commercially in diesel vehicles, however catalyst systems with higher conversion efficiency and better control characteristics are required to know the actual emissions during operation and the emissions in random test cycles. Computational fluid dynamics (CFD) is an effective approach when applied to SCR catalyst development, and many models have been proposed, but these models need experimental verification and are limited in the situations they apply to. Further, taking account of redox cycle is important to have better accuracy in transient operation, however there are few models considering the cycle. Model development considering the redox reactions in a zeolite catalyst, Cu-ZSM-5, is the object of the research here, and the effects of exhaust gas composition on the SCR reaction and NH3 oxidation at high temperatures are investigated.
Technical Paper

Effects of Soot Deposition on NOx Purification Reaction and Mass Transfer in a SCR/DPF Catalyst

Experimental studies were carried out to investigate the effect of soot deposition on NOx purification phenomena in an ammonia selective catalytic reduction coated diesel particulate filter (SCR/DPF) catalyst. To study soot deposition effects on the chemical reactions and mass transfer, two types of testing device were used. A synthetic gas bench enabling tests to be conducted with temperature and flow rate ranges relevant to real driving conditions was used to investigate the soot influence on reduction of NOx to N2 (DeNOx). A micro-reactor that removed the effect of soot deposition on mass transfer in the catalyst layer was used to analyze chemical reactions on a soot surface and their interaction with the SCR catalyst. A filter test brick of a Cu-zeolite SCR/DPF catalyst and a powder catalyst were used for the synthetic gas bench and micro-reactor tests, respectively. Engine soot was sampled in all the tests.
Technical Paper

Improvement of CO Oxidation Performance by Controlling Pd State in DOC

Diesel oxidation catalysts (DOCs) combining the functions of Pd and Pt-Pd alloys have been used in practice to satisfy the strict exhaust emission regulations that have been specified for passenger cars in recent years. Pd is an indispensable component in DOCs because it exhibits superior oxidation activity for CO and HC. To reduce the amount of precious metal used and to improve robustness, it is important to control the electronic state and gas adsorption characteristics of Pd and PdOx during catalytic reactions.In this study, by investigating the CO adsorption behavior of Pd, it was observed that Pd supported on a CeO2/ZrO2 mixed-oxide material (CZ) showed a preferable CO adsorption state and better CO light-off performance. Pd in Pd/CZ became metallic with increasing reaction time, and the CO oxidation performance of Pd/CZ decreased. This change in activity was correlated with CO adsorption on Pd changing from linear-type to bridge-type adsorption.
Technical Paper

Detailed Mechanism of S Poisoning and De-Sulfation Treatment of Cu-SCR Catalyst

Modern diesel emission control systems often use Urea Selective Catalytic Reduction (Urea-SCR) for NOx control. One of the most active SCR catalysts is based on Cu-zeolite, specifically Cu-Chabazite (Cu-CHA), also known as Cu-SSZ-13. The Cu-SCR catalyst exhibits high NOx control performance and has a high thermal durability. However, its catalytic performance deteriorates upon long-term exposure to sulfur. This work describes our efforts to investigate the detailed mechanism of poisoning of the catalyst by sulfur, the optimum conditions required for de-sulfation, and the recovery of catalytic activity. Density functional theory (DFT) calculations were performed to locate the sulfur adsorption site within the Cu-zeolite structure. Analytical characterization of the sulfur-poisoned catalyst was performed using Extreme Ultraviolet Photoelectron Spectroscopy (EUPS) and Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS).
Journal Article

Surface Conductivity Measurement of Catalyst Materials by EUPS and Its Correlation to Catalyst Performance

Commercial three way catalysts (TWC) are designed to eliminate HC, CO and NOx pollutants emitted from gasoline powered internal combustion engines. TWC have been optimized over many years to meet ever more stringent emission regulations. It has long been speculated that surface electrical conductivity may be a key parameter in controlling catalytic activity, however until now it has not been possible to reliably measure this physical parameter on a catalytic surface. In this study, the surface electrical conductivity of catalyst powders, such as Rh/ CeO1-x-ZrxO2, Rh/ZrO2 and Rh/Al2O3, were measured by EUPS (Extreme Ultraviolet excited Photoelectron Spectroscopy). Then the measured electrical conductivity was compared with catalyst performance from CO-NO and water gas shift reactions which are important for controlling automobile exhaust emissions from gasoline vehicles.
Journal Article

Detailed Diesel Combustion and Soot Formation Analysis with Improved Wall Model Using Large Eddy Simulation

A mixed time-scale subgrid large eddy simulation was used to simulate mixture formation, combustion and soot formation under the influence of turbulence during diesel engine combustion. To account for the effects of engine wall heat transfer on combustion, the KIVA code's standard wall model was replaced to accommodate more realistic boundary conditions. This were carried out by implementing the non-isothermal wall model of Angelberger et al. with modifications and incorporating the log law from Pope's method to account for the wall surface roughness. Soot and NOx emissions predicted with the new model are compared to experimental data acquired under various EGR conditions.
Technical Paper

Developments of the Reduced Chemical Reaction Scheme for Multi-Component Gasoline Fuel

The reduced chemical reaction scheme which can take the effect of major fuel components on auto ignition timing into account has been developed. This reaction scheme was based on the reduced reaction mechanism for the primary reference fuels (PRF) proposed by Tsurushima [1] with 33 species and 38 reactions. Some pre-exponential factors were modified by using Particle Swarm Optimization to match the ignition delay time versus reciprocal temperature which was calculated by the detailed scheme with 2,301 species and 11,116 elementary chemical reactions. The result using the present reaction scheme shows good agreements with that using the detailed scheme for the effects of EGR, fuel components, and radical species on the ignition timing under homogeneous charge compression ignition combustion (HCCI) conditions.
Technical Paper

Computational Study to Improve Thermal Efficiency of Spark Ignition Engine

The objective of this paper is to investigate the potential of lean burn combustion to improve the thermal efficiency of spark ignition engine. Experiments used a single cylinder gasoline spark ignition engine fueled with primary reference fuel of octane number 90, running at 4000 revolution per minute and at wide open throttle. Experiments were conducted at constant fueling rate and in order to lean the mixture, more air is introduced by boosted pressure from stoichiometric mixture to lean limit while maintaining the high output engine torque as possible. Experimental results show that the highest thermal efficiency is obtained at excess air ratio of 1.3 combined with absolute boosted pressure of 117 kPa. Three dimensional computational fluid dynamic simulation with detailed chemical reactions was conducted and compared with results obtained from experiments as based points.
Journal Article

Combustion Characteristics of Emulsified Blends of Water and Diesel Fuel in a Diesel Engine with Cooled EGR and Pilot Injection

Water and diesel fuel emulsions containing 13% and 26% water by volume were investigated in a modern diesel engine with relatively early pilot injection, supercharging, and cooled EGR. The heat release from the pilot injection with water emulsions is retarded toward the top dead center due to the poor ignitability, which enables larger pilot and smaller main injection quantities. This characteristic results in improvements in the thermal efficiency due to the larger heat release near the top dead center and the smaller afterburning. With the 26% water emulsion, mild, smokeless, and very low NOx operation is possible at an optimum pilot injection quantity and 15% intake oxygen with EGR at or below 0.9 MPa IMEP, a condition where large smoke emissions are unavoidable with regular unblended diesel fuel. Heat transfer analysis with Woschni's equation did not show the decrease in cooling loss with the water emulsion fuels.
Journal Article

A Numerical Study of the Effects of FAME Blends on Diesel Combustion and Emissions Characteristics Using a 3-D CFD Code Combined with Detailed Kinetics and Phenomenological Soot Formation Models

The objective of the present research is to analyze the effects of using oxygenated fuels (FAMEs) on diesel engine combustion and emission (NOx and soot). We studied methyl oleate (MO), which is an oxygenated fuel representative of major constituents of many types of biodiesels. Engine tests and numerical simulations were performed for 100% MO (MO100), 40% MO blended with JIS#2 diesel (MO40) and JIS#2 diesel (D100). The effects of MO on diesel combustion and emission characteristics were studied under engine operating conditions typically encountered in passenger car diesel engines, focusing on important parameters such as pilot injection, injection pressure and exhaust gas recirculation (EGR) rate. We used a diesel engine complying with the EURO4 emissions regulation, having a displacement of 2.2 L for passenger car applications. In engine tests comparing MO with diesel fuel, no effect on engine combustion pressure was observed for all conditions tested.
Technical Paper

Identification of Factors Influencing Premixed Diesel Engine Noise and Mechanism of Noise Reduction by EGR and Supercharging

To determine the engine noise reduction methods, an engine noise research was conducted experimentally with a PCCI diesel engine. The engine employed in the experiments was a supercharged, single-cylinder DI diesel engine with a high pressure common rail fuel injection system. The engine noise was sampled by two microphones and the sampled engine noise was averaged and analyzed by an FFT sound analyzer. The engine was equipped with a pressure transducer and the combustion noise was calculated from the power spectrum of the FFT analysis of the in-cylinder pressure wave form and the cross power spectrum of the sound pressure of the engine noise. It is well known that the maximum pressure rise rate is the main parameter related to the engine noise. The PCCI engine was operated at a 1.0 MPa/°CA maximum pressure rise rate to eliminate the effects of the maximum pressure rise rate, and parameters which had the dominant effect on engine noise and combustion noise were determined.
Journal Article

Combustion and Emissions with Bio-alcohol and Nonesterified Vegetable Oil Blend Fuels in a Small Diesel Engine

Combustion and exhaust gas emissions of alcohol and vegetable oil blends including a 20% ethanol + 40% 1-butanol + 40% vegetable oil blend and a 50% 1-butanol + 50% vegetable oil blend were examined in a single cylinder, four-stroke cycle, 0.83L direct injection diesel engine, with a supercharger and a common rail fuel injection system. A 50% diesel oil + 50% vegetable oil blend and regular unblended diesel fuel were used as reference fuels. The boost pressure was kept constant at 160 kPa (absolute pressure), and the cooled low pressure loop EGR was realized by mixing with a part of the exhaust gas. Pilot injection is effective to suppress rapid combustion due to the lower ignitability of the alcohol and vegetable oil blends. The effects of reductions in the intake oxygen concentration with cooled EGR and changes in the fuel injection pressure were investigated for the blended fuels.
Technical Paper

HCCI Combustion Control by DME-Ethanol Binary Fuel and EGR

The HCCI engine offers the potential of low NOx emissions combined with diesel engine like high efficiency, however HCCI operation is restricted to low engine speeds and torques constrained by narrow noise (HCCI knocking) and misfiring limits. Gasoline like fuel vaporizes and mixes with air, but the mixture may auto-ignite at the same time, leading to heavy HCCI knocking. Retarding the CA50 (the crank angle of the 50% burn) is well known as a method to slow the maximum pressure rise rate and reduce HCCI knocking. The CA50 can be controlled by the fuel composition, for example, di-methyl ether (DME), which is easily synthesized from natural gas, has strong low temperature heat release (LTHR) characteristics and ethanol generates strong LTHR inhibitor effects. The utilization of DME-ethanol binary blended fuels has the potential to broaden the HCCI engine load-speed range.
Journal Article


We have constructed a quasi-2-dimensional NH₃-SCR model with detailed surface reactions to analyze the NOx conversion mechanism and reasons for its inhibition at low temperatures. The model consists of seven detailed surface reactions proposed by Grozzale et al., and calculates longitudinal gas flow, gas phase-catalyst phase mass transfer, and mass diffusion within the catalyst phase in the depth dimension. Using the model, we have analyzed the results of pulsed ammonia (NH₃) feed tests at various catalyst temperatures, and results show that ammonium nitrate (NH₄NO₃) is the inhibitor in NH₃-SCR reactions at low temperatures. In addition, we found that cutting the supply of NH₃ causes decomposition of NH₄NO₃, providing surface ammonia (NH₄+), which rapidly reacts with adjacent NOx, leading to an instantaneous rise in nitrogen (N₂) formation.
Technical Paper

Modeling of Diesel Engine Components for Model-Based Control (First Report): The construction and validation of a model of the Air Intake System

Model based control design is an important method for optimizing engine operating conditions so as to simultaneously improve engines' thermal efficiency and emission profiles. Modeling of intake system that includes an intake throttle valve, an EGR valve and a variable geometry turbocharger was constructed based on conservation laws combined with maps. Calculated results were examined the predictive accuracy of fresh charge mass flow, EGR rate and boost pressure.