Simpson Jack D, Thomson Lisa, Woodley Christopher M, Wallace Chloe M, Dietrich Bart, Loch Alex S, Adams Dave J, Berry Neil G
Department of Chemistry, University of Liverpool, Liverpool, L69 7ZD, UK.
School of Chemistry, University of Glasgow, Glasgow, G12 8QQ, UK.
Adv Mater. 2025 Feb;37(8):e2415031. doi: 10.1002/adma.202415031. Epub 2025 Jan 9.
The prediction of gelation is an important target, yet current models do not predict any post-gel properties. Gels can be formed through the self-assembly of many molecules, but close analogs often do not form gels. There has been success using a number of computational approaches to understand and predict gelation from molecular structures. However, these approaches focus on whether or not a gel will form, not on the properties of the resulting gels. Critically, it is the properties of the gels that are important for a specific application, not simply whether a gel will be formed. Supramolecular gels are often kinetically trapped, meaning that predicting gel properties is inherently a difficult challenge. Here, the first successful a priori prediction of gel properties for such self-assembled, supramolecular systems is reported.
凝胶化的预测是一个重要目标，但目前的模型无法预测凝胶化后的任何性质。凝胶可以通过许多分子的自组装形成，但紧密的类似物通常不会形成凝胶。使用多种计算方法来从分子结构理解和预测凝胶化已取得了成功。然而，这些方法关注的是凝胶是否会形成，而非所得凝胶的性质。至关重要的是，对于特定应用而言，重要的是凝胶的性质，而不仅仅是凝胶是否会形成。超分子凝胶通常在动力学上被捕获，这意味着预测凝胶性质本质上是一项艰巨的挑战。在此，报道了对这种自组装超分子体系凝胶性质的首次成功的先验预测。
