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New version of CHEMKIN-PRO adds particle-size prediction capability

Reaction Design, a leading developer of combustion simulation software, has added the ability to accurately simulate particle size distributions, as well as total particulate-matter emissions, to CHEMKIN-PRO. The new particle tracking technology in CHEMKIN-PRO was derived from and inspired by the accomplishments of the Model Fuels Consortium (MFC). (Earlier post.)

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. 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.

—Bernie Rosenthal, CEO of Reaction Design

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:

  • 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.

  • 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.


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