Fundamental Study on High Temperature Chemistry of Oxygenated Hydrocarbons as Alternate Motor Fuels and Additives

EPA Grant Number: R824970C008
Subproject: this is subproject number 008 , established and managed by the Center Director under grant R824970
(EPA does not fund or establish subprojects; EPA awards and manages the overall grant for this center).

Center: EERC - Center for Airborne Organics (MIT)
Center Director: Seinfeld, John
Title: Fundamental Study on High Temperature Chemistry of Oxygenated Hydrocarbons as Alternate Motor Fuels and Additives
Investigators: Bozzelli, Joseph W.
Current Investigators: Bozzelli, Joseph W. , Lay, Tsan
Institution: New Jersey Institute of Technology
EPA Project Officer: Hahn, Intaek
Project Period:
Project Amount: Refer to main center abstract for funding details.
RFA: Center on Airborne Organics (1993) Recipients Lists
Research Category: Targeted Research

Objective:

Experimental and modeling studies are performed to understand and characterize reactions of oxygenated hydrocarbons (OHC's) such as alcohols and ethers important to gasoline octane blending. A detailed mechanism will be developed to allow optimization and trend prediction by calculation, in engine performance and emission reductions.

Approach:

Gas mixtures are reacted in a uniform, high temperate tubular flow reactor. Reactor effluent is analyzed for products as a function of temperature, residence time, and fuel equivalence ratio. Analysis is performed with on-line gas chromatography (GC), flame ionization detection (FID), Fourier Transform Infrared (FTIR) and GC/Mass Spectometry.

The reaction mechanisms are based upon fundamental principles of thermochemical kinetics, transition state theory, chemical activation, quantum Rice-Ramsperger-Kassel theory for k(E), modified strong collision treatment for fall-off and thermodynamic properties. Semi empirical and ab initio calculations are used to determine properties of transition states.

Rationale:

Oxygenates, such as dimethyl ether, methanol and ethanol, are scheduled for widespread use as additives and alternative motor fuels. Methyl tertbutyl ether (MTBE) is widely used as an anti-knock component and oxygenate additive in gasolines. Experimental data are needed for model development and validation. A model based on fundamentals, calibrated by experimental data, will facilitate calculations of trends for future experiment testing and preferred fuel blends to reduce undesirable emissions e. g., HC's, CO, etc. while maintaining or improving engine performance.

Supplemental Keywords:

high temperature, hydrcarbons, fuel, emissions., RFA, Scientific Discipline, Air, Waste, particulate matter, Physics, Environmental Chemistry, mobile sources, Atmospheric Sciences, Incineration/Combustion, cars, particulates, reaction mechanisms, combustion byproducts, motor vehicles, vehicle emissions, mass spectrometry, MTBE, ozone, combustion emissions, high temperature reaction kinetics, automobiles, automotive exhaust, emissions, modeling, gas chromatography, automotive, combustion, fuel additives, fuels, modeling studies, alternative motor fuels, aerosols, atmospheric chemistry, combustion contaminants, thermodynamics, aerosol mass spectrometry

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  • Main Center Abstract and Reports:

    R824970    EERC - Center for Airborne Organics (MIT)

    Subprojects under this Center: (EPA does not fund or establish subprojects; EPA awards and manages the overall grant for this center).
    R824970C001 Chemical Kinetic Modeling of Formation of Products of Incomplete Combustion from Spark-ignition Engines
    R824970C002 Combustion Chamber Deposit Effects on Engine Hydrocarbon Emissions
    R824970C003 Atmospheric Transformation of Volatile Organic Compounds: Gas-Phase Photooxidation and Gas-to-Particle Conversion
    R824970C004 Mathematical Models of the Transport and Fate of Airborne Organics
    R824970C005 Elementary Reaction Mechanism and Pathways for Atmospheric Reactions of Aromatics - Benzene and Toluene
    R824970C006 Simultaneous Removal of Soot and NOx from the Exhaust of Diesel Powered Vehicles
    R824970C007 Modeling Gas-Phase Chemistry and Heterogeneous Reaction of Polycyclic Aromatic Compounds
    R824970C008 Fundamental Study on High Temperature Chemistry of Oxygenated Hydrocarbons as Alternate Motor Fuels and Additives
    R824970C009 Markers for Emissions from Combustion Sources
    R824970C010 Experimental Investigation of the Evolution of the Size and Composition Distribution of Atmospheric Organic Aerosols
    R824970C011 Microengineered Mass Spectrometer for in-situ Measurement of Airborne Contaminants