Construction of combustion models for rapeseed methyl ester bio-diesel fuel for internal combustion engine applications.

Bio-diesel fuels are non-petroleum-based diesel fuels consisting of long chain alkyl esters produced by the transesterification of vegetable oils, that are intended for use (neat or blended with conventional fuels) in unmodified diesel engines. There have been few reports of studies proposing theoretical models for bio-diesel combustion simulations. In this study, we developed combustion models based on ones developed previously. We compiled the liquid fuel properties, and the existing detailed mechanism of methyl butanoate ester (MB, C(5)H(10)O(2)) oxidation was supplemented by sub-mechanisms for two proposed fuel constituent components, C(7)H(16) and C(7)H(8)O (and then, by mp2d, C(4)H(6)O(2) and propyne, C(3)H(4)) to represent the combustion model for rapeseed methyl ester described by the chemical formula, C(19)H(34)O(2) (or C(19)H(36)O(2)). The main fuel vapor thermal properties were taken as those of methyl palmitate C(19)H(36)O(2) in the NASA polynomial form of the Burcat database. The special global reaction was introduced to "crack" the main fuel into its constituent components. This general reaction included 309 species and 1472 reactions, including soot and NO(x) formation processes. The detailed combustion mechanism was validated using shock-tube ignition-delay data under diesel engine conditions. For constant volume and diesel engine (Volvo D12C) combustion modeling, this mechanism could be reduced to 88 species participating in 363 reactions.

[1]  M. Bergman,et al.  Application of Transient Temperature vs. Equivalence Ratio Emission Maps to Engine Simulations , 2007 .

[2]  Robert J. Kee,et al.  PSE: a Fortran program for modeling well-stirred reactors , 1986 .

[3]  D. Rochaya.  Numerical simulation of spray combustion using bio-mass derived liquid fuels , 2007 .

[4]  Rodney O. Fox,et al.  On the relationship between Lagrangian micromixing models and computational fluid dynamics 1 This contribution is dedicated to the remembrance of Professor Jaques Villermaux. 1 , 1998 .

[5]  V. I. Golovitchev,et al.  Spray Combustion Simulation Based on Detailed Chemistry Approach for Diesel Fuel Surrogate Model , 2003 .

[6]  K. Akihama,et al.  Mechanism of the Smokeless Rich Diesel Combustion by Reducing Temperature , 2001 .

[7]  Valeri Golovitchev,et al.  Modeling the Effect of Injection Schedule Change on Free Piston Engine Operation , 2006 .

[8]  A. A. Amsden,et al.  KIVA-3V: A Block-Structured KIVA Program for Engines with Vertical or Canted Valves , 1997 .

[9]  Rolf D. Reitz,et al.  Effects of Fuel Physical Properties on Diesel Engine Combustion using Diesel and Bio-diesel Fuels , 2008 .

[10]  Lam K. Huynh,et al.  Thermal decomposition of methyl butanoate: ab initio study of a biodiesel fuel surrogate. , 2008, The Journal of organic chemistry.

[11]  G. Latini,et al.  Organic liquid thermal conductivity: A prediction method in the reduced temperature range 0.3 to 0.8 , 1981 .

[12]  J. Chomiak,et al.  3-D Diesel Spray Simulations Using a New Detailed Chemistry Turbulent Combustion Model , 2000 .

[13]  R. Reid,et al.  The Properties of Gases and Liquids , 1977 .

[14]  R. Danner,et al.  Physical And Thermodynamic Properties Of Pure Chemicals , 1991 .

[15]  J. Senda,et al.  Spray and Combustion Characteristics of Reformulated Biodiesel with Mixing of Lower Boiling Point Fuel , 2007 .

[16]  Frederick L. Dryer,et al.  The reaction kinetics of dimethyl ether. II: Low‐temperature oxidation in flow reactors , 2000 .

[17]  Rolf D. Reitz,et al.  Development and Validation of a Reduced Reaction Mechanism for Biodiesel-Fueled Engine Simulations , 2008 .

[18]  Arnold Weissberger,et al.  Organic solvents;: Physical properties and methods of purification , 1970 .

[19]  C. Daw,et al.  Development and Validation of a Reduced Reaction Mechanism for Biodiesel-Fueled Engine Simulations- SAE 2008-01-1378 , 2008 .

[20]  Jacques Villermaux,et al.  Representation du melange imparfait de deux courants de reactifs dans un reacteur agite continu , 1975 .