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Numerical Simulations of Nanogel Synthesis Using Pulsed Electron Beam

机译：脉冲电子束纳米凝胶合成的数值模拟

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摘要

In this work, a new method for numerical simulation of the radiation chemistry of aqueous polymer solutions exposed to a sequence of electron pulses is presented. The numerical simulations are based on a deterministic approach encompassing the conventional homogeneous radiation chemistry of water as well as the chemistry of polymer radicals. The multitude of possible reactions in the macromolecular system is handled by allowing for a large number of macromolecular species. The speciation of macromolecular species is done to account for variations in molecular weight, number of alkyl radicals per chain, number of peroxyl radicals per chain, number of oxyl radicals per chain, and number of internal loops. As benchmarking, previously published results from a series of experiments on pulsed irradiation of aqueous poly(N-vinylpyrrolidone) (PVP) solutions are used. The numerical simulations clearly show that the pulsed nature of the radiation must be accounted for. The simulations qualitatively reproduce the experimentally observed impact of initial gas saturation (air and N2O) and polymer concentration on the molecular chain length upon irradiation. The formation of double bonds as a function of dose as well as the impact of effective dose rate on the final chain length are also qualitatively reproduced in the simulations.
机译：在这项工作中，提出了一种新的用于辐射化学物质模拟的新方法，其暴露于一系列电子脉冲序列的水性聚合物溶液。数值模拟基于包含常规均匀辐射化学水以及聚合物自由基的化学方法的确定性方法。通过允许大量大分子物种来处理大分子系统中的多种可能反应。进行大分子物种的形状以考虑分子量的变化，每种链的烷基的数量，每种链的每链数量，每链的氧基自由基的数量，以及内部环的数量。作为基准测试，使用先前使用的一系列关于水性水（N-乙烯基吡咯烷酮）（PVP）溶液的脉冲照射的一系列实验的结果。数值模拟清楚地表明必须占辐射的脉冲性质。模拟在照射时定性地再现了通过实验观察到初始气体饱和度（空气和N2O）和聚合物浓度对分子链长度的影响。作为剂量的函数的形成双键以及有效剂量率对最终链长的影响也是在模拟中重现的。

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