Model-Based Reactor Design in Free-Radical Polymerization with Simultaneous Long-Chain Branching and Scission

Model-Based Reactor Design in Free-Radical Polymerization with Simultaneous Long-Chain Branching and Scission

Polymers are the products of processes and their microstructure can be changed significantly by the reactor systems employed, especially for nonlinear polymers. The Monte Carlo simulation technique, based on the random sampling technique, is used to explore the effect of reactor types on the branched polymer structure, formed through free-radical polymerization with simultaneous long-chain bran...

Backbiting and b-Scission Reactions in Free-Radical Polymerization of Methyl Acrylate

Multiple mechanisms of backbiting and b-scission reactions in free-radical polymerization of methyl acrylate are modeled using different levels of theory, and the rigid-rotor harmonicoscillator (RRHO) and hindered-rotor (HR) approximations. We identify the most cost-effective computational method(s) for studying the reactions and assess the effects of different factors (e.g., functional type an...

Compression, supramolecular organization and free radical polymerization of ethylene gas

At low pressure, ethylene gas consists of single translating and rotating molecules and behaves as an ideal gas. With decrease of free volume by compression, various rotating supramolecular particles are formed, which require less space for the movement: molecular pairs, bimolecules and oligomolecules. The appearance of a new kind of particles is manifested as a phase transition of the second o...

Comparison of Conventional and Model، Based Controllers for Controlling a Batch Polymerization Reactor

Comparison of Conventional and Model، Based Controllers for Controlling a Batch Polymerization Reactor