Butyl acrylate polymerisation data generated using kinetic Monte Carlo simulation

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.

本研究使用自研的mcPolymer模拟器（https://www.itc.tu-clausthal.de/forschung/mcpolymer/download-and-build-mcpolymer）开展动力学蒙特卡洛（kinetic Monte Carlo, kMC）模拟，单体为丙烯酸丁酯（Butyl Acrylate, BA），引发剂为偶氮二异丁腈（AIBN），溶剂为2-辛酮。所采用的聚合工艺参数如下：反应温度T区间为60~80 ℃，初始引发剂浓度cAIBN,0范围为2.5~20.0 mmol·L⁻¹，初始单体浓度cBA,0范围为0.5~3.0 mol·L⁻¹，且网格尺寸均匀分布，最终共得到432组聚合过程模拟结果。

除反应时间预测模型之外，其余模拟均采用固定反应时长3600秒，每间隔300秒记录一次目标聚合物性能，因此针对每一项研究的目标性能，均可获得12组不同反应时刻下的数据点。针对反应时间预测模型的模拟则在单体转化率达到预设的90%时终止，部分场景下模拟时长可达17小时。在此参数范围内，所得聚合物的数均分子量（Number-average Molecular Weight, Mn）区间为4800~256000 g·mol⁻¹，重均分子量（Weight-average Molecular Weight, Mw）区间为12300~511000 g·mol⁻¹。

本数据集包含4个CSV文件：
1. ba_raw_data.csv：收录了12组模拟的聚合反应条件与丙烯酸丁酯浓度数据。
2. mn-mw_raw_data.csv：收录了12组模拟的聚合反应条件与数均、重均分子量数据。
3. mmd_raw_data.csv：收录了12组模拟的聚合反应条件与分子量分布数据。
4. rt_raw_data.csv：收录了12组模拟的聚合反应条件与单体转化率达到90%所需的反应时长数据。

完整的聚合反应数据集可通过mcPolymer动力学蒙特卡洛模拟器运行模拟获取。