The merit of pressure dependent kinetic modelling in steam cracking

Abstract

Renewable cracking feedstocks from plastic waste and the need for novel reactor designs related to electrification of steam crackers drives the development of accurate and fundamental kinetic models for this...

The secondary chemistry of synthetic fuel oxymethylene ethers unraveled: Theoretical and kinetic modeling of methoxymethyl formate and formic anhydride decomposition

“…Classical transition state theory is used to calculate the high-pressure limit reaction rate coefficients over a temperature range from 300 to 2000 K, with the asymmetric Eckart potential to account for quantum chemical tunneling [26]. Based on our experience, high-pressure limit reaction rate coefficients are valid for most practical applications and do not require the master equation to be solved [27]. Modified Arrhenius parameters (A, n, Ea), as defined in Eq.…”

Direct Observation of the Ethyl Radical in the Pyrolysis of Ethane

“…This leads to discrepancies between predicted and observed concentrations, especially for heavier minor products, while more generally limiting the models' capability to accurately predict reaction outcomes and ultimately optimize processes. [1,28,31] Thus, the ability to detect ethyl is important for imposing proper constraints even on modern pyrolysis models, which are sensitive to ethyl concentrations and its reactions, but also on models of more complicated processes such as steam or catalytic cracking, [2,4,29,32,33] and combustion, where ethyl is an important intermediate in reactions with oxygen. [5,6] The reason for the inability to detect ethyl in ethane pyrolysis thus far despite its importance lies in the very same reaction that makes ethyl an important intermediate in the formation of ethylene:…”