The development of sensors capable of efficient 2,4,6-trinitrotoluene detection is evolving into an important research field due to mounting threats to public safety. Molecularly imprinted polymers are receiving intensifying attention as potential recognition elements. Currently, there is limited understanding as to how the solvent impacts the crucial complexation stage in imprinted polymer production. Here, we investigate whether solvent interactions during the complexation stage should be considered in the optimal design of such sensors. The approach adopted uses molecular dynamics to simulate the interactions between all relevant molecules in the pre-polymerization mixture with different porogenic solvents: pure acetonitrile, dimethyl sulfoxide, water, and binary mixtures at different compositions of the former two. Molecular dynamics provides an excellent opportunity to gain an accurate insight into the behaviour of the porogen molecules with the target molecule and functional monomers. The results showed conclusive evidence towards solvent interactions impacting the complex's quality in the studied system. A porogen mixture, acetonitrile : dimethyl sulfoxide, of 75 : 25 molar ratio is suggested for optimal trinitrotoluene and methacrylic acid complexation.

中文翻译：

---

致孔剂对三硝基甲苯-甲基丙烯酸络合步骤的影响：朝向有效的印迹聚合物传感器†

由于对公共安全的威胁越来越大，能够有效检测2,4,6-三硝基甲苯的传感器的发展正在进入一个重要的研究领域。分子印迹聚合物作为潜在的识别元素正受到越来越多的关注。当前，关于溶剂如何影响印迹聚合物生产中关键的络合阶段的理解有限。在这里，我们调查在这种传感器的最佳设计中是否应考虑络合阶段的溶剂相互作用。采用的方法利用分子动力学来模拟预聚合混合物中所有相关分子与不同成孔剂之间的相互作用：纯乙腈，二甲基亚砜，水和前两种不同组成的二元混合物。分子动力学为了解致孔剂分子与目标分子和功能性单体的行为提供了绝佳的机会。结果显示在研究体系中溶剂相互作用影响复合物质量的确凿证据。建议使用75:25摩尔比的成孔剂混合物（乙腈：二甲亚砜），以实现最佳的三硝基甲苯和甲基丙烯酸的络合效果。