The strength of multi-scale modeling to unveil the complexity of radical polymerization

DR D'hooge, PHM Van Steenberge… - Progress in Polymer …, 2016 - Elsevier
The strength of multi-scale modeling to support the fundamental understanding and design
of radical polymerization processes is illustrated, considering both controlled and free …

When polymer reaction engineers play dice: applications of Monte Carlo models in PRE

ALT Brandao, JBP Soares, JC Pinto… - Macromolecular …, 2015 - Wiley Online Library
Monte Carlo methods are heuristic algorithms that use probabilities to select an outcome
among several possible events in a given process. Monte Carlo methods are useful in …

Gillespie-driven kinetic Monte Carlo algorithms to model events for bulk or solution (bio) chemical systems containing elemental and distributed species

AD Trigilio, YW Marien… - Industrial & …, 2020 - ACS Publications
Stochastic modeling techniques have emerged as a powerful tool to study the time evolution
of processes in many research fields including (bio) chemical engineering and biology. One …

Model-based design of the polymer microstructure: bridging the gap between polymer chemistry and engineering

DR D'hooge, PHM Van Steenberge, P Derboven… - Polymer …, 2015 - pubs.rsc.org
The performance of polymeric materials depends strongly on the control over the polymer
microstructure during the synthesis step. In this review, attention is paid to the potential of …

Improved kinetic Monte Carlo simulation of chemical composition-chain length distributions in polymerization processes

PHM Van Steenberge, DR D'hooge… - Chemical Engineering …, 2014 - Elsevier
Composite binary trees are introduced for an improved kinetic Monte Carlo (kMC)
calculation of chemical composition-chain length distributions (CC-CLDs) in polymerization …

Numerical techniques for the solution of the molecular weight distribution in polymerization mechanisms, state of the art

E Saldívar‐Guerra - Macromolecular Reaction Engineering, 2020 - Wiley Online Library
The molecular weight distribution (MWD) is possibly the most important characteristic of a
polymer. Polymers derive many of their physical properties from their MWD. Therefore, since …

Review of Monte Carlo methods for the prediction of distributed molecular and morphological polymer properties

D Meimaroglou, C Kiparissides - Industrial & Engineering …, 2014 - ACS Publications
Monte Carlo (MC) is a term quite common in the research community but, quite surprisingly,
it may possess a different meaning among researchers in different areas. This paradox is …

Sensitivity analysis of isothermal free radical induced grafting through application of the distribution-Numerical fractionation-Method of moments

CX Zhu, YY Wu, FL Figueira… - Chemical Engineering …, 2022 - Elsevier
Free-radical induced grafting (FRIG) is an important synthesis route to produce graft
copolymer (GC), which possesses unique macroscopic properties but complicated non …

Kinetic Monte Carlo generation of complete electron spray ionization mass spectra for acrylate macromonomer synthesis

PHM Van Steenberge, J Vandenbergh… - …, 2017 - ACS Publications
Absolute electron spray ionization mass spectrometry (ESI-MS) data are reported, for the first
time, over the complete chain length range for the synthesis of well-defined macromonomers …

Kriging surrogate based multi-objective optimization of bulk vinyl acetate polymerization with branching

A Mogilicharla, P Mittal, S Majumdar… - Materials and …, 2015 - Taylor & Francis
Despite the established superiority in finding the global as well as well-spread Pareto
optimal (PO) points, the need of more numbers of function evaluations for population based …