Abstract Organic polymers are promising materials for the design of active layers of chemical sensors. In this context, polyfuran (PF) derivatives have not been largely investigated, mainly due to stability problems and poorer electrical properties. Recent works have demonstrated that some of these typical drawbacks can be overcome by an appropriate choice of side groups, allowing the application of these compounds in varied areas, including in chemical sensors. To better evaluate the sensory features of these materials, electronic structure calculations (DFT) and fully atomistic reactive molecular dynamics (FARMD) simulations were conducted to investigate the local reactivity and analyze possible adsorption processes. The obtained results indicate the compounds PF-CCH and PF-NO2 as the most promising materials for the development of chemical sensors. These derivatives present high reactivity on the side groups, high stability to oxidation and good responses to the presence of analytes. Our results also indicate that the analysis of local reactivities via DFT (condensed-to-atoms Fukui indexes) and FARMD simulations can be used in a complementary way to evaluate polymer sensory properties and adsorption processes.

中文翻译：

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基于聚呋喃的化学传感器：通过 DFT 计算和全原子反应分子动力学识别有前途的衍生物

摘要 有机聚合物是设计化学传感器活性层的有前途的材料。在这方面，聚呋喃 (PF) 衍生物尚未得到大量研究，主要是由于稳定性问题和较差的电性能。最近的作用表明，可以通过适当的侧组克服这些典型缺点中的一些，从而允许在不同区域中施加这些化合物，包括化学传感器。为了更好地评估这些材料的感官特征，进行了电子结构计算 (DFT) 和全原子反应分子动力学 (FARMD) 模拟，以研究局部反应性并分析可能的吸附过程。所得结果表明化合物PF-CCH和PF-NO2是开发化学传感器最有前途的材料。这些衍生物在侧基上表现出高反应性、对氧化的高稳定性和对分析物存在的良好响应。我们的结果还表明，通过 DFT（缩合原子福井指数）和 FARMD 模拟对局部反应性的分析可以以互补的方式用于评估聚合物的感官特性和吸附过程。