Reaction Design, a leader in computer-aided chemical-process simulation, has announced the launch of its Model Fuels Consortium (MFC). MFC’s goal is to accelerate the development of software tools and standardized databases to support the design of cleaner-burning, more-efficient engines and fuels.
Charter members include: Chevron, Dow Chemical Company, L’Institut Français du Pétrole (IFP), Mitsubishi Motors, Nissan, PSA Peugeot Citroën, and Toyota. Additional member companies are expected to join the consortium over the next two calendar quarters.
Engine manufacturers worldwide are under regulatory and market pressures to simultaneously improve emissions and engine efficiency. Designers must address these issues simultaneously with the emergence of cleaner fuels, higher performing fuels, and new engine technology, such as homogeneous-charge compression-ignition (HCCI) engines.
To address these challenges while also keeping a handle on costs, engine and fuel design increasingly relies on the use of engine simulation.
To simulate performance of fuel combustion adequately in an engine cylinder, the chemical kinetics of the combustion process must be considered. Chemical kinetics are critical to simulating ignition behavior and engine knock, as well as the reduction of unwanted byproducts through engine control or catalytic after-treatment.
Fuels such as diesel, gasoline or kerosene consist of several thousands of chemical components. This makes direct simulation of real fuels intractable. However, recent research has shown that selected mixtures of a much smaller number of surrogate fuel compounds can adequately represent many fuel/engine characteristics.
The advantage of surrogate fuels is that they are well defined chemical species (molecules), for which detailed oxidation and pyrolysis chemistry mechanisms can be developed.
For example, a surrogate fuel mixture can be selected to match characteristics of a corresponding real fuel, including heat release rates, auto-ignition timing, NOx emission, and sooting propensity.
Engine simulations require chemical mechanisms (reaction paths and rates) that describe ignition, performance, and pollutant-formation under engine-combustion conditions. Currently, there is no established source for verification, storage, and retrieval of the required chemical kinetic data and there is consequently high uncertainty about data quality.
In addition, important surrogate components are not well characterized and systematic validation studies under engine-relevant conditions are scarce. Furthermore, available detailed mechanisms are often too large to be handled in realistic engine-design simulations. This raises the need not only for mechanism development, but also for targeted mechanism reduction.
To address these issues, the Model Fuels Consortium (MFC) plans to deliver the following:
Implementation of a roadmap on industry-defined goals for Model Fuels over the next 3 years
Coordination with the National Institute of Standards and Technology and other government research laboratories, as well as academic groups, in establishing an accessible data storage site for chemical kinetics of hydrocarbon surrogates for real fuels; the initial focus will be on gasoline, diesel, and kerosene
Population of the database with currently available chemistry mechanisms, including related thermodynamic and transport properties
Assembly of kinetic data for missing components and component mixtures, using advanced mechanism-generation approaches where appropriate
Development of documented validation cases for targeted experimental data, including enhancement of current tools for simulating in-cylinder reacting flows
Extension and development of software tools to compare, analyze, and automatically reduce mechanisms, and to integrate data from different sources
Reduction of detailed mechanisms, using the tools developed, for use in multidimensional engine-design tools, such as computational fluid dynamics (CFD), for targeted sets of operating conditions defined by industry
Simulation is an increasingly important part of engine development to maximize Enviro-Friendly performance, and the work we are doing with Reaction Design will help us advance our capabilities in this area.—Shigeo Furuno, General Manager of Toyota Power Train Engineering
Reaction Design is the developer and distributor of the CHEMKIN software package for modeling gas-phase and surface chemistry.