预测无机离子对在水中的溶解度。
Predicting the Solubility of Inorganic Ion Pairs in Water.
作者信息
Rahman Tasnim, Petrus Enric, Segado Mireia, Martin Nicolas P, Palys Lauren N, Rambaran Mark A, Ohlin C Andre, Bo Carles, Nyman May
机构信息
Department of Chemistry, Oregon State University, Corvallis, OR 97331, USA.
Institute of Chemical Research of Catalonia (ICIQ), Barcelona Institute of Science & Technology (BIST), Av. Països Catalans 16, 43007, Tarragona, Spain.
出版信息
Angew Chem Int Ed Engl. 2022 May 2;61(19):e202117839. doi: 10.1002/anie.202117839. Epub 2022 Feb 24.
Polyoxometalates (POMs), ranging in size from 1 to 10's of nanometers, resemble building blocks of inorganic materials. Elucidating their complex solubility behavior with alkali-counterions can inform natural and synthetic aqueous processes. In the study of POMs ([Nb O H ] , Nb ) we discovered an unusual solubility trend (termed anomalous solubility) of alkali-POMs, in which Nb is most soluble with the smallest (Li ) and largest (Rb/Cs ) alkalis, and least soluble with Na/K . Via computation, we define a descriptor (σ-profile) and use an artificial neural network (ANN) to predict all three described alkali-anion solubility trends: amphoteric, normal (Li >Na >K >Rb >Cs ), and anomalous (Cs >Rb >K >Na >Li ). Testing predicted amphoteric solubility affirmed the accuracy of the descriptor, provided solution-phase snapshots of alkali-POM interactions, yielded a new POM formulated [Ti Nb O ] , and provides guidelines to exploit alkali-POM interactions for new POMs discovery.
多金属氧酸盐（POMs）的尺寸在1到几十纳米之间，类似于无机材料的构建单元。阐明它们与碱抗衡离子的复杂溶解行为可以为自然和合成水相过程提供信息。在对POMs（[NbOH]，Nb）的研究中，我们发现了碱-POMs一种不寻常的溶解度趋势（称为反常溶解度），其中Nb在最小的（Li）和最大的（Rb/Cs）碱中溶解度最高，而在Na/K中溶解度最低。通过计算，我们定义了一个描述符（σ-分布图），并使用人工神经网络（ANN）来预测上述三种碱-阴离子溶解度趋势：两性、正常（Li>Na>K>Rb>Cs）和反常（Cs>Rb>K>Na>Li）。对预测的两性溶解度进行测试，证实了描述符的准确性，提供了碱-POM相互作用的溶液相快照，得到了一种新的POM配方[TiNbO]，并为利用碱-POM相互作用发现新的POM提供了指导。
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