Enabling HCCI modeling: The RIOT/CMCS Web Service for Automatic Reaction Mechanism Reduction

New approaches are being developed to facilitate multidisciplinary collaborative research of Homogeneous Charge Compression Ignition (HCCI) combustion processes. In this paper, collaborative sharing of the Range Identification and Optimization Toolkit (RIOT) and related data and models is discussed. RIOT is a developmental approach to reduce the computational complexity of detailed chemical kinetic mechanisms, enabling their use in modeling kinetically-controlled combustion applications such as HCCI. These approaches are being developed and piloted as a part of the Collaboratory for Multiscale Chemical Sciences (CMCS) project. The capabilities of the RIOT code are shared through a portlet in the CMCS portal that allows easy specification and processing of RIOT inputs, remote execution of RIOT, tracking of data pedigree and translation of RIOT outputs (such as the reduced model) to a table view and to the commonly-used CHEMKIN mechanism format. The reduced model is thus immediately ready to be used for more efficient simulation of the chemically reacting system of interest. This effort is motivated by the need to improve computational efficiency in modeling HCCI systems. Preliminary use of the web service to obtain reduced models for this application has yielded computational speedup factors of up to 20 as presented in this paper.