Publicaties

Recycling plastic solid waste (PSW) is becoming more and more important, due to (i) increasing landfilling constraints and taxes and (ii) the potential recovery of energy or chemicals. Three different routes for the beneficial utilisation of PSW are primary (re-extrusion of clean production scrap), secondary (mechanical treatment of production scrap and post consumer waste) and tertiary (energy recovery through incineration and co-incineration ...

This work reports the experimental conversion of oleic acid (OA) into methyl oleate via UiO-66 MOF catalyst. Strong focus is on the kinetic modeling: 67 models, based on elementary reaction steps for Eley-Rideal, Langmuir-Hinshelwood and Hattori kinetic mechanisms, are proposed. Via the application of initial reaction rate theory and nonisothermal kinetic modeling, one model adequately describes the experimental data. It is a variant on the ...

As societal interest in recycling of plastics increases, modeling thermochemical recycling of vinyl polymers, e.g., via pyrolysis or reactive extrusion, becomes increasingly important. A key aspect remains the reliability of the simulation results with fewer evaluation studies regarding convergence as in the polymerization or polymer reaction engineering field. Using the coupled matrix-based Monte Carlo (CMMC) framework, tracking the unzipping ...

One of the challenges for modelling of polymerization kinetics is the detailed description of the molecular build-up of both linear and non-linear chains, specifically those with many grafts and crosslinks. Such grafted/crosslinked (co)polymers are relevant as emulsifiers, surface-modifying agents, coating materials, and compatibilizers. In the present work, we put forward a coupled matrix-based Monte Carlo (CMMC) concept to be successful in ...

The radical propagation kinetics of vinyl acetate (VAc) in pulsed laser polymerization (PLP) is studied by combining ab initio calculated rate coefficients for propagation of head, tail and mid-chain radicals, and backbiting reactions with kinetic Monte Carlo modeling of PLP spectra. The intriguing laser pulse frequency dependency of the propagation kinetics is shown to be mainly caused by the formation of stabilized mid-chain radicals via ...

The relevance of kinetic Monte Carlo (kMC) algorithms and modeling to obtain and tune detailed molecular information for (bio)chemical kinetic systems is growing. A bottleneck remains however the correct representation of time-dependent variations involving distributed species, specifically their reliable sampling with a minimization of the computational cost. The present work compares the performance of leading search methods as already studied ...

Coupled matrix-based kinetic Monte Carlo (CMMC) simulations are applied to obtain the residence time distribution (RTD) and molecular information (e.g. chain length distribution) per RTD slice for extrusion-based polymer modification and recycling.

Reactive extrusion (REX) is an important processing technique for polymer modification and mechanical/chemical recycling. In the present work, for the first time, a stochastic coupled ...