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Reaction Design Adds Particle-Size Prediction Capability to CHEMKIN-PRO
Posted Thu February 02, 2012 @12:46PM
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News Reaction Design added new capabilities to CHEMKIN-PRO, the de facto standard software simulation tool for engineers who are solving complex chemical design problems.

The new version of CHEMKIN-PRO offers the ability to accurately simulate particle size distributions, as well as total particulate-matter emissions.

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“The ability to predict particle sizes and track their progress from formation through agglomeration and reduction in a reacting gas is of significant benefit in many applications,” said Bernie Rosenthal, chief executive officer of Reaction Design. “Understanding particle size distributions is important in developing strategies to address soot concerns in automotive and industrial applications, and can be a key factor in the design of many chemical processes.”

The latest version of CHEMKIN-PRO is equipped with new particle-tracking options that provide the ability to directly predict the particle size distribution and total mass emission of soot and other particulates. The inception, growth and oxidation of soot particles, for example, can be directly simulated in CHEMKIN‑PRO. Other particle systems, such as carbon black, alumina or titanium oxide, can also be simulated, enabling optimization of production processes.

New and updated features include:

New particle-tracking options
  • Sectional model provides direct prediction of size distributions by dividing the particles into a finite number of size-based sections or “bins” and then tracking the population in each bin as particles grow or shrink due to kinetics and coagulation. The model uses a discretized population balance and avoids excessive computational requirements compared to other particle-size prediction methods.
  • Particle aggregation model for soot agglomeration as well as for industrial processes, such as production of titania (TiO2). The majority of particles generated by industrial processes are aggregates of primary particles. The aggregation model allows tracking the degree of aggregation in addition to the primary particle size.
  • Particle radiation heat-transfer model in flames enables accurate prediction of the flame temperature when particles are present. Radiation heat transfer between the gas, particles and surroundings can have a significant effect.

Gas-radiation heat-transfer model in flames
  • In addition to particle radiation, certain gas-phase species also radiate to the surroundings. This new model better accounts for these heat-loss effects, which can be especially important for high-pressure flames.

Much faster sensitivity analysis in 0-D closed, homogeneous reactors with more than 10X speed improvement
  • Time-accurate transient sensitivity analysis can be achieved lightning-fast, enabling in-depth reaction-mechanism studies.

The new particle tracking technology in CHEMKIN-PRO was derived from and inspired by the accomplishments of the Model Fuels Consortium (MFC). Founded in 2005 by Reaction Design, the MFC is a highly regarded, industry-lead project for the development of cleaner burning, higher-mileage vehicles. The MFC’s work focuses on creating software models and tools that enable engine designers to better determine the fuel effects on efficiency and emissions.

CHEMKIN-PRO is available today. For more information, please visit For pricing information, please contact the Reaction Design sales team at 1-408-550-1920.

About Reaction Design
Reaction Design, a San Diego, California-based software supplier, enables transportation manufacturers and energy companies to rapidly achieve their clean technology goals by automating the analysis of chemical processes via computer simulation and modeling solutions.

Reaction Design is the exclusive developer and distributor of CHEMKIN, the de facto standard for modeling gas-phase and surface chemistry that provides engineers ultra-fast access to reliable answers that save time and money in the development process. Reaction Design’s FORTÉ is an advanced computational fluid dynamics (CFD) simulation package for realistic 3D modeling of fuel effects in internal combustion engines with superior time-to-solution metrics that fit in commercial development timeframes. Reaction Design’s ENERGICO software brings accurate chemistry simulation to gas turbine and boiler/furnace combustion systems using automated reactor network analysis. Reaction Design also offers the CHEMKIN-CFD software module, which brings detailed kinetics modeling to other engineering applications, such as CFD packages.

Reaction Design’s world-class engineers, chemists and programmers have expertise that spans multi-scale engineering from the molecule to the production plant. Reaction Design serves more than 400 customers in the commercial, government and academic markets.

Reaction Design can be found online at

CHEMKIN®, CHEMKIN-PRO® and Reaction Design® are registered trademarks of Reaction Design. FORTÉ, ENERGICO, CHEMKIN-CFD and Model Fuels Consortium are trademarks of Reaction Design. All other trademarks are the property of their respective holders.

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