Background and Aims 2,4,6‐Trichloroanisole (TCA) is a well‐recognised contaminant in the wine and whisky industries. In this work, several polymeric materials were tested through a hybrid strategy (computational and experimental studies) as potential fining agents for elimination of TCA. Methods and Results Sodium alginate, polyaniline emeraldine base (PANI‐EB), polyaniline emeraldine salt (PANI‐ES) and three cross‐linked derivatives of different generations (G3, G4 and G5) of polyamidoamine (PAMAM) were tested. Materials were characterised by Fourier transform infrared spectroscopy and thermogravimetric analysis. The amount of material and the interaction time needed to achieve TCA sorption were optimised in a screening study. The binding capacity of the materials was then determined in methanol‐reconstituted wine and whisky solutions to demonstrate their effectiveness. The proportion of TCA in wine retained by PANI‐ES, PANI‐EB and PAMAM‐G5‐CD was greater than 75%, and for whisky all polymers except PANI‐ES retained greater than 75% of TCA. The concentration of phenolic substances of both methanol‐reconstituted solutions was measured after treatment; most of the polymers had no impact on the concentration of phenolic substances. The intermolecular interactions between the polymeric materials and TCA were characterised by computational studies involving molecular dynamics simulations. Conclusions The polymers PAMAM G5‐CD and PANI‐EB retained the most TCA in reconstituted red wine and whisky solutions. Significance of the Study The provision of efficient materials for the removal of TCA will improve the purification processes employed in beverage production.

中文翻译：

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使用聚合物材料从酒精饮料重构溶液中清除 2,4,6-三氯苯甲醚的简单方法

背景和目标 2,4,6-三氯苯甲醚 (TCA) 是葡萄酒和威士忌行业公认的污染物。在这项工作中，通过混合策略（计算和实验研究）测试了几种聚合物材料作为消除 TCA 的潜在澄清剂。方法和结果 测试了海藻酸钠、聚苯胺翡翠碱 (PANI-EB)、聚苯胺翡翠盐 (PANI-ES) 和不同代 (G3、G4 和 G5) 聚酰胺胺 (PAMAM) 的三种交联衍生物。通过傅里叶变换红外光谱和热重分析对材料进行表征。在筛选研究中优化了实现 TCA 吸附所需的材料量和相互作用时间。然后在甲醇复原的葡萄酒和威士忌溶液中测定材料的结合能力，以证明其有效性。PANI-ES、PANI-EB 和 PAMAM-G5-CD 保留的葡萄酒中 TCA 的比例大于 75%，对于威士忌，除 PANI-ES 外的所有聚合物保留了大于 75% 的 TCA。处理后测量两种甲醇重构溶液的酚类物质浓度；大多数聚合物对酚类物质的浓度没有影响。聚合物材料和 TCA 之间的分子间相互作用通过涉及分子动力学模拟的计算研究来表征。结论 聚合物 PAMAM G5-CD 和 PANI-EB 在重构的红酒和威士忌溶液中保留了最多的 TCA。