Most commercial firms and materials manufacturers routinely use engineering based modeling and simulation to help develop new processes and/ or improve production. The dominant simulation tool for these purposes is Computational Fluid Dynamics (CFD). Modern industrial groups now recognize that to achieve better designs with increased performance, detailed chemical kinetic modeling needs to be incorporated into the simulation. This session seeks out papers that discuss all aspects of developing or applying CFD with integrated chemical kinetics. Topics in this area include effective algorithmic design to reduce computational costs, efficient reduction of single- or multi-step chemical reaction schemes of complex systems, acquisition of stable solutions within design cycle time constraints, the handling of coverage-dependent surface reactions (catalysis) and/ or multi-component molecular transport properties.

Computational Molecular Science and Engineering Forum