Multiscale Modeling of a Direct Nonoxidative Methane Dehydroaromatization Reactor with a Validated Model for Catalyst Deactivation

Mevawala, Chirag; Bai, Xinwei; Kotamreddy, Goutham; Bhattacharyya, Debangsu; Hu, Jianli

doi:10.1021/acs.iecr.0c05493

Multiscale Modeling of a Direct Nonoxidative Methane Dehydroaromatization Reactor with a Validated Model for Catalyst Deactivation

Journal Article · Tue Mar 23 00:00:00 EDT 2021 · Industrial and Engineering Chemistry Research

DOI:https://doi.org/10.1021/acs.iecr.0c05493· OSTI ID:2203253

Mevawala, Chirag ^[1]; Bai, Xinwei ^[2]; Kotamreddy, Goutham ^[2]; ^[2]; ^[2]

West Virginia University, Morgantown, WV (United States); West Virginia University
West Virginia University, Morgantown, WV (United States)

Due to the recent boom in shale gas production, aromatics production using direct nonoxidative methane dehydroaromatization (DHA) is being investigated extensively. However, due to rapid coke formation, catalysts in the nonoxidative methane DHA reactors get deactivated, which is one of the critical issues for the commercial success of the methane DHA process. In this paper, a model for catalyst deactivation is developed. Rate models for other DHA reactions are developed by considering the decrease in the catalyst activity with time. Due to the very fast coke formation rate on the fresh catalyst, there is coke formation immediately upon the introduction of the feed. Therefore, an algorithm is developed for estimation of the initial state of the reactor and the kinetic parameters by coupling an iterative direct substitution approach with an optimization approach. Transient experimental data from an in-house reactor are first reconciled and then used for developing the kinetic model including the coke formation model. Using the rate model, a dynamic, heterogeneous, multiscale reactor model with embedded heating is developed. Here, the model couples the catalyst pellet level model with a reactor level model. Impacts of temperature, L/D ratio, and scheduling of reactors on variability in conversion and yield with time are studied.

View Accepted Manuscript (DOE)

Research Organization:: RAPID Manufacturing Institute, New York, NY (United States); West Virginia University, Morgantown, WV (United States)

Sponsoring Organization:: RAPID Manufacturing Institute

Grant/Contract Number:: EE0007888

OSTI ID:: 2203253

Journal Information:: Industrial and Engineering Chemistry Research, Journal Name: Industrial and Engineering Chemistry Research Journal Issue: 13 Vol. 60; ISSN 0888-5885

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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