In Silico Assessment of Diesel Emission Control Materials: Vision, Status and Roadmap

Athanasios  Konstandopoulos, APT Lab, CPERI/CERTH

In Silico Assessment of Diesel Emission Control Materials:
Vision, Status and Roadmap

Monolithic reactors such as honeycomb flow-through converters (FTC) and wall-flow filters (WFF) continue to be important components of diesel emission control systems, and include functionalities such as gas species oxidation (such as CO, hydrocarbons and NO) storage phenomena (such as NOx and NH3 storage) and soot nanoparticle filtration and oxidation. An in depth understanding of the coupled transport – reaction phenomena occurring inside the microstructure of the coated walls of FTCs and WFFs can provide useful guidance for catalyst placement and improved accuracy over idealized models, without a detailed treatment of the microstructure.

In the present work we describe the implementation of a research program for the in silico assessment of diesel emission control materials of the future, based on realistic representations of all “actors” active in the emission control “theater of operations”: nano and microstructured porous substrates, filters, catalyst coatings and dispersions, soot nanoparticle aggregates and ash residues. Trade-offs between true-to-geometry representations and finite computational resources are addressed and novel subgrid resolution enhancement approaches will be presented.  These developments make possible the detailed description of the coupled transport and reaction phenomena taking place in the microstructure of emission control devices, supporting the vision of their use as surrogate “experiments” that allow the calibration of coarse-grained/effective medium type models that are inevitably needed for practical, day-to-day use.  A roadmap for the incorporation of these results, convoluted with rational/analytical approximations, in efficient large scale simulations of diesel emission control devices as well as implementations on computationally limited ECUs is also outlined.