Vinyl acetate polymerization data generated using kinetic Monte Carlo simulation

Description

The polymerization data were generated by kMC simulations using in-house developted simulator mcPolymer (https://www.itc.tu-clausthal.de/forschung/mcpolymer/download-and-build-mcpolymer). The following model system was simulated: chemically initiated vinyl acetate (VAc) radical polymerization model system at 60 °C using tert-butyl peroxypivalate (tBPP) as initiator. The following polymerization conditions were used: constant temperature of 60 °C, initial concentration of initiator in the range of 1.0 to 20.0 mmol/L, and initial concentration of monomer in the range of 2.0 to 5.0 mol/L with uniformly distributed grid size of initial concentration of initiator (geometrically scaled grid points) and initial concentration of monomer (arithmetic scale grid points) resulting in 225 simulations of the process. The geometric scale was selected for initial concentration of initiator to put more attention to the small values of this parameter. The polymerization process was simulated for a constant reaction time of 6 hours and the properties of interest were recorded every 20 minutes, thus, obtaining in total 18 data points at different time moments for each investigated property. Thus, the data set contains 4050 different MMDs. The obtained data set was randomly divided into training and test set in proportion of 80:20. We provide 2 csv files: training_set.csv and test_set.csv. Each file has the same structure: Every row contains a datapoint consisting of the polymerization conditions (initial concentrations of monomer in mol/L and initiator in mmol/L: VAc-0 and tBPP-0), time in seconds, concentrations of VAc in mol/L and tBPP in mmol/L and the w(LogM) values of the MMD as well as monomer conversion in % for each time point. The logM values for the w(LogM) values are the same for all datapoints and are added in the first row in the colums corresponding with the w(LogM) values . The whole polymerisation data can be obtained running the simulations with mcPolymer (https://www.itc.tu-clausthal.de/forschung/mcpolymer) kinetic Monte Carlo simulator.

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