MATKIN: Software for kinetic and macromolecular structure simulations

In-house developed software for the mechanistic modelling of reaction kinetics. Kinetic parameters, concentrations of impurities, properties affecting diffusion control,... can all be optimized based on extensive sets of experimental results coming from, for example, differential scanning calorimetry, microcalorimetry, thermogravimetric analysis, time-resolved FTIR, UV-Vis or NMR spectroscopy,... For polymerization and depolymerization reactions, the software was extended with a generalized approach for the stochastic modelling of the changing macromolecular structure, allowing for the prediction of molar mass averages (Mn, Mw, Mz), gelation, sol and gel fractions, fractions of elastically active and pending chains, concentrations of branching points of different orders, crosslink densities,... Monomers and compositions can be freely defined through the user interface, different linking mechanisms can be combined (e.g., epoxy-amine prepolymer formation followed by Diels-Alder network formation), and reaction mechanisms elaborated, all without the need of writing (differential) equations or programming new code.