Instituto de Tecnología Química, UPV-CSIC, Av/Los Naranjos s/n, 46022 Valencia, Spain.
Chem Soc Rev. 2013 Jan 7;42(1):114-27. doi: 10.1039/c2cs35243e. Epub 2012 Sep 20.
Despite the sustained use of forcefield methodologies to study SiO(2) polymorphs few reviews on the subject are available in the literature. The present study is an attempt to help fill this gap, focusing on classical forcefields used to reproduce and predict properties of pure silica zeolites (or zeosils) such as cell parameters, SiO distance and especially pore size. Instead of an exhaustive study we have focused on an application where diffusion of hydrocarbons makes important the use of pure silica zeolites. A particular area of interest is small pore zeosils containing 8-rings as the largest window, which are industrially interesting for their ability to perform kinetic separations of mixtures of C3 hydrocarbon molecules whose dimensions are of similar characteristics. A set of forcefields have been selected from the literature to analyze their accuracy and transferability when predicting structural, mechanical and dynamical properties of small pore pure silica zeolites and their performance at selective diffusion of C3 hydrocarbons.
尽管在研究二氧化硅多晶型体时持续使用力场方法，但文献中很少有关于该主题的评论。本研究试图填补这一空白，重点介绍用于再现和预测纯硅沸石（或 zeosils）性质的经典力场，如晶胞参数、SiO 距离，特别是孔径。我们没有进行详尽的研究，而是专注于一个应用领域，其中碳氢化合物的扩散使得使用纯硅沸石变得非常重要。一个特别感兴趣的领域是含有 8 元环作为最大窗口的小孔沸石，由于其能够对 C3 碳氢化合物分子的混合物进行动力学分离，因此在工业上具有吸引力，这些混合物的尺寸具有相似的特征。从文献中选择了一组力场来分析它们在预测小孔纯硅沸石的结构、力学和动力学性质及其在 C3 碳氢化合物选择性扩散方面的性能时的准确性和可转移性。
