WEB An ontology-enabled approach for modelling carbon black formation process.Tuesday (22.09.2020) 15:00 - 15:15 M: Modelling and Simulation 2 Part of:
This work demonstrates an ontological approach to model an industrially relevant material user case, namely the synthesis of carbon black. The chemical kinetics (OntoKin) and the European Materials & Modelling (EMMO) ontologies are combined together in order to capture and consistently represent the interactions between detailed chemistry and particulate material processes. The resulting ontology capabilities are demonstrated by semantically describing and subsequently modelling an industrial carbon black (CB) formation process. The modelling work is performed on an ontology-enabled Open Simulation Platform (OSP), SimDOME, which, via its interoperability layer, links the semantic CB material modelling user case description with a syntactic layer of the kinetics software (simulation engine in this case), where the actual calculations take place. The CB formation process is modelled using a plug flow reactor (PFR) model. The complex gas-phase species-particle interactions that are at the core of the CB formation process, are solved via a stochastic numerical method allowing to obtain detailed information about the particulate phase. It is shown that the calculated particle size distribution and average primary particle size data are in a good agreement with experimental observations.