Liquid phase chemical reactions

Molecular modelling of liquid phase chemical reactions

Context and Objectives

A comprehensive fundamental approach for studying physical and chemical transformations in liquid phase is still missing in the scientific literature. Moving from the pioneering work of Prof. Parrinello, Prof. M. Salvalaglio and co-workers developing the field of Ab Initio Molecular Dynamics, the CRECK Modeling Lab is working to overcome largely diffused implicit solvent methodologies treating explicitly solvent effects to improve kinetic rates calculations and to streamline theoretical protocols balancing computational effort and accuracy. This thesis aims at validating the proposed theoretical protocol by computing rate constants for polymerization and de-polymerization reactions (e.g. those involved in plastic wastes thermochemical recycling) and to test the effects of such more accurate determinations on the thermal degradation of polyolefins and polymers typically found in solid plastic waste mixtures.

Methods and Tools

Use of open source or commercial molecular dynamics, ab initio molecular dynamics and metadynamics software to estimate rate constants for different classes of reactions (e.g. H-abstractions, beta-scissions, radical additions, isomerization/backbiting). Ideal reactor simulations using OpenSMOKE++ software.