Dataset - Development of a Digital Twin for Anionic Polymerization – The Importance of Reliable Substance Data

Data Publication – Dataset - Development of a Digital Twin for Anionic Polymerization – The Importance of Reliable Substance Data Felix Kandelhard1, Juliane Schymura1 and Prokopios Georgopanos1* 1 Helmholtz-Zentrum Hereon, Institute of Membrane Research * Corresponding Author, Contact: [e-mail] The presented data are the experimental data corresponding to the publication “Development of a Digital Twin for Anionic Polymerization – The Importance of Reliable Substance Data” dealing with the modeling of anionic polymerization of Styrene-b-Isoprene (PS-b-PI ) copolymer carried out in cyclohexane. The dataset contains: 1. Determination of the heat capacities (cp) of cyclohexane and PS-b-PI block copolymer by differential scanning calorimetry (DSC) including the heat capacity of the reference sapphire sample. (Folder name: Cp_measurement_CyH_PSPI) 2. Viscosity and density data of different PS and PS-b-PI solutions in cyclohexane including varying concentrations and molar masses. The data are used to calculate the Mark-Houwink-Sakurada parameters The dataset furthermore includes the gel permeation chromatography (GPC) data of the used polymers. (Folder name: Viscosimetry, Viscosimetry.xlsx, subfolder GPC) 3. Experimental details from the large-scale batch polymerization reactions (R1-R6) with the process parameters of the reactor (temperature, pressure, stirring speed) and the GPC data of the PS-block and the PS-b-PI block copolymer (each evaluated based on PS and PI standards) while for the case of R1-R4 also the proton nuclear magnetic resonance (1H-NMR) of the PS-b-PI block copolymers spectra. Folder names: 1. R1_large_batch_reaction_240604_PSPI_inclinedblade_40degC_10wt% 2. R2_large_batch_reaction_240612_PSPI_inclinedblade_60degC_10wt% 3. R3_large_batch_reaction_240709_PSPI_inclinedblade_40degC_15wt% 4. R4_large_batch_reaction_240529_PSPI_Spiral_40degC_10wt% 5. R5_large_batch_reaction_241112_PSPI_inclinedblade_40degC_10wt%_Target25 6. R6_large_batch_reaction_250402_PSPI_Spiral_40degC_10wt%_Target50