Publicaties
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New mechanism for autoxidation of polyolefins : kinetic Monte Carlo modelling of the role of short-chain branches, molecular oxygen and unsaturated moieties Universiteit Gent
Using quantum-chemical calculations and kinetic modelling, we reveal the dominant reaction pathway in polymer autoxidation, (i) whether oxygen promotes or hamper degradation and (ii) how defects in the polymer backbone affect degradation.
In this work, a bivariate kinetic Monte Carlo (kMC) model is constructed to study autoxidation, which is the degradation of polymers in the presence of oxygen. The use of computational methods for ...
In this work, a bivariate kinetic Monte Carlo (kMC) model is constructed to study autoxidation, which is the degradation of polymers in the presence of oxygen. The use of computational methods for ...
Procedures and guidelines for inputting and output smoothening of kinetic Monte Carlo distributions Universiteit Gent
Population balance modeling is very popular in several branches of modern science, including (bio)chemical engineering, geography, and demography. A growing trend is the use of stochastic solvers (e.g., kinetic Monte Carlo), but care should be taken upon inputting and outputting distributed data for the populations involved. In the present contribution, several procedures and guidelines are formulated facilitating such data treatment. The ...
Going beyond the carothers, flory and stockmayer equation by including cyclization reactions and mobility constraints Universiteit Gent
Synergy of advanced experimental and modeling tools to underpin the synthesis of static step-growth-based networks involving polymeric precursor building blocks Universiteit Gent KU Leuven
Computational prediction of the molecular configuration of three-dimensional network polymers Universiteit Gent
A computational platform describing the spatial and temporal interactions of monomers during the formation of network polymers provides structure-property relationships that are used to synthesize 3D network polymers with tailored functionalities. The three-dimensional arrangement of natural and synthetic network materials determines their application range. Control over the real-time incorporation of each building block and functional group is ...