Modelling the self-assembly of silica-based mesoporous materials
Modelling the self-assembly of silica-based mesoporous materials
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DOI：
10.1080/08927022.2018.1427237
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发表时间：
2018-01
影响因子：
2.1
通讯作者：
M. Jorge;Andrew W Milne;O. N. Sobek;A. Centi;G. Pérez-Sánchez;J. R. Gomes
中科院分区：
文献类型：
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作者：
M. Jorge;Andrew W Milne;O. N. Sobek;A. Centi;G. Pérez-Sánchez;J. R. Gomes
摘要周期性介孔氧化硅（PMS）是模板化多孔材料的典型代表之一，其多孔网络结构与表面活性剂模板形成的超分子组装体之间存在着明显的联系。这为通过调整合成条件来高度控制材料性能打开了大门，并导致其在从气体分离和催化到药物递送的广泛领域中的应用。然而，这种控制尚未完全实现，主要是因为对这些材料的合成机制的详细理解仍然难以捉摸。在这种情况下，分子模拟研究的二氧化硅/表面活性剂中间相的自组装已经出现在世纪之交。在本文中，我们提出了一个全面的审查模拟研究致力于PMS材料的合成及其混合有机-无机对应物。由于这些研究跨越了广泛的时间和长度尺度，对该领域的整体看法提供了一些有趣的新见解的合成机制。我们希望这个复杂但迷人的主题的模拟研究显着增加计算机体系结构变得越来越强大，我们提出了我们的看法，这一领域的研究的未来。
Abstract Periodic Mesoporous Silicas (PMS) are one of the prime examples of templated porous materials – there is a clear connection between the porous network structure and the supramolecular assemblies formed by surfactant templates. This opens the door for a high degree of control over the material properties by tuning the synthesis conditions, and has led to their application in a wide range of fields, from gas separation and catalysis to drug delivery. However, such control has not yet come to full fruition, largely because a detailed understanding of the synthesis mechanism of these materials remains elusive. In this context, molecular modelling studies of the self-assembly of silica/surfactant mesophases have arisen at the turn of the century. In this paper, we present a comprehensive review of simulation studies devoted to the synthesis of PMS materials and their hybrid organic–inorganic counterparts. As those studies span a wide range of time and length scales, a holistic view of the field affords some interesting new insight into the synthesis mechanisms. We expect simulation studies of this complex but fascinating topic to increase significantly as computer architectures become increasingly powerful, and we present our view to the future of this field of research.