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 …

Porous polymer monoliths: From their fundamental structure to analytical engineering applications

I Nischang, TJ Causon - TrAC Trends in Analytical Chemistry, 2016 - Elsevier
The primary need for advanced porous materials with well-understood and enhanced
properties is identified for implementations in the fields of life science and engineering. The …

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 …

The nanoreactor concept: kinetic features of compartmentalization in dispersed phase polymerization

PB Zetterlund, DR D'hooge - Macromolecules, 2019 - ACS Publications
Compartmentalization refers to the physical confinement of reactants within confined space
of nanosize dimensions and is a concept exploited by nature for the synthesis of various …

Translating simulated chain length and molar mass distributions in chain‐growth polymerization for experimental comparison and mechanistic insight

YW Marien, M Edeleva, FL Figueira… - Macromolecular …, 2021 - Wiley Online Library
The molar mass distribution (MMD), which is also known as the molecular weight distribution
(MWD), is a key molecular property for a polymerization process, as it determines polymer …

Synergy of advanced experimental and modeling tools to underpin the synthesis of static step-growth-based networks involving polymeric precursor building blocks

L De Keer, F Cavalli, D Estupiñán, AJD Krüger… - …, 2021 - ACS Publications
The strength of combining experimental design and advanced kinetic Monte Carlo (kMC)
modeling to understand step-growth network synthesis, commencing with a linear/star …

Benchmarking stochastic and deterministic kinetic modeling of bulk and solution radical polymerization processes by including six types of factors two

L De Keer, FL Figueira, YW Marien… - Macromolecular …, 2020 - Wiley Online Library
Bulk and solution radical polymerization is important in daily live. A challenge is still to
maximize polymerization rate and control over molecular characteristics such as the molar …

Kinetic modeling of simultaneous polycondensation and free radical polymerization for polyurethane/poly (methyl methacrylate) interpenetrating polymer network

J Jin, YN Zhou, ZH Luo - AIChE Journal, 2022 - Wiley Online Library
A comprehensive kinetic Monte Carlo algorithm has been developed to investigate the
formation process of a polyurethane/poly (methyl methacrylate)(PU/PMMA) interpenetrating …

Kinetic Monte Carlo modeling extracts information on chain initiation and termination from complete PLP-SEC traces

YW Marien, PHM Van Steenberge… - …, 2017 - ACS Publications
Complete pulsed laser polymerization (PLP) log-molar mass distributions (log-MMDs) are
accurately simulated using kinetic Monte Carlo (k MC) modeling to gain not only knowledge …

Going beyond the Carothers, Flory and Stockmayer equation by including cyclization reactions and mobility constraints

L De Keer, PHM Van Steenberge, MF Reyniers… - Polymers, 2021 - mdpi.com
A challenge in the field of polymer network synthesis by a step-growth mechanism is the
quantification of the relative importance of inter-vs. intramolecular reactions. Here we use a …