Butyl acrylate polymerisation data generated using kinetic Monte Carlo simulation

Published: 4 July 2023| Version 1 | DOI: 10.17632/9cxnkhsmjk.1
Jelena Fiosina,


The kMC simulations using in-house mcPolymer simulator (https://www.itc.tu-clausthal.de/forschung/mcpolymer/download-and-build-mcpolymer) were performed with Butyl Acrylate (BA) as monomer, AIBN as initiator, and 2-octanone as solvent. The following polymerization parameters were used: T ranging from 60 to 80 °C, cAIBN,0 in the range of 2.5 to 20.0 mmol∙L−1 and cBA,0 in the range of 0.5 to 3.0 mol∙L−1 with uniformly distributed grid size, thus resulting in 432 simulations of the process. Except for the reaction time prediction model the polymerization process was simulated for a constant reaction time of 3600 seconds and the properties of interest were recorded every 300 seconds, thus, obtaining 12 data points for different reaction times in total for each investigated property. For the reaction time prediction model, the simulation was stopped when the desired monomer conversion of 90 % was reached, which could take up to 17 hours in some cases. Under these conditions the simulations cover a range from 4800 to 256000 g∙mol−1 for Mn and a range from 12300 to 511000 g∙mol−1 for Mw. We provide 4 csv files: ba_raw_data.csv contains polymerization conditions and BA concentrations for each of 12 points. mn-mw_raw_data.csv contains polymerization conditions and molecular mass averages Mn and Mw for each of 12 points. mmd_raw_data.csv contains polymerization conditions and molecular mass distribution for each of 12 points. rt_raw_data.csv contains polymerization conditions and reaction times necessary to reach 90% conversion of the monomer. The whole polymerisation data can be obtained running the simulations with mcPlymer kinetic Monte Carlo simulator.



Technische Universitat Clausthal


Machine Learning, Polymerization, Regression Model


Deutsche Forschungsgemeinschaft