Sedghiniya Sima, Soleimannejad Janet, Foroutan Masumeh, Ebrahimi Mina, Naeini Vahid Fadaei
School of Chemistry, College of Science, University of Tehran Tehran Iran
Division of Machine Elements, Luleå University of Technology Luleå SE-97187 Sweden.
RSC Adv. 2021 Nov 17;11(58):36801-36813. doi: 10.1039/d1ra07055j. eCollection 2021 Nov 10.
A new solvent stimuli-responsive metallogel (VGel) was synthesized through the introduction of vanadium ions into an adenine (Ade) and 1,3,5-benzene tricarboxylic acid (BTC) organogel, and its supramolecular self-assembly was investigated from a computational viewpoint. A relationship between the synthesized VGel integrity and the self-assembly of its components is demonstrated by a broad range of molecular dynamics (MD) simulations, an aspect that has not yet been explored for such a complex metallogel in particular. MD simulations and Voronoi tessellation assessments, both in agreement with experimental data, confirm the gel formation. Based on excellent water stability and the ethanol/methanol stimuli-responsive feature of the VGel an easy-to-use visualization assay for the detection of counterfeit liquor with a 6% (v/v) methanol limit of detection in 40% (v/v) ethanol is reported. These observations provide a cheap and technically simple method and are a step towards the immersible screening of similar molecules in methanol-spiked beverages.
通过将钒离子引入腺嘌呤（Ade）和1,3,5-苯三甲酸（BTC）有机凝胶中，合成了一种新型的溶剂刺激响应性金属凝胶（VGel），并从计算角度研究了其超分子自组装。通过广泛的分子动力学（MD）模拟证明了合成的VGel完整性与其组分自组装之间的关系，特别是对于这种复杂的金属凝胶，这一方面尚未得到探索。MD模拟和Voronoi镶嵌评估均与实验数据一致，证实了凝胶的形成。基于VGel优异的水稳定性和乙醇/甲醇刺激响应特性，报道了一种易于使用的可视化检测方法，用于检测假酒，在40%（v/v）乙醇中甲醇的检测限为6%（v/v）。这些观察结果提供了一种廉价且技术简单的方法，是朝着在掺有甲醇的饮料中对类似分子进行浸入式筛选迈出的一步。
