Unlocking the holy grail of sustainable and scalable mesoporous silica using computational modelling
Unlocking the holy grail of sustainable and scalable mesoporous silica using computational modelling
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使用计算模型解锁可持续且可扩展的介孔二氧化硅的圣杯
DOI：
10.1039/d3su00019b
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发表时间：
2023
期刊：
影响因子：
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通讯作者：
Stavert T
中科院分区：
文献类型：
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作者：
Stavert T
生物启发的方法为在更环保的条件下设计高价值的介孔二氧化硅提供了一个很好的选择，从而实现了经济和可持续的规模扩大。然而，目前对生物启发二氧化硅（BIS）的合成知之甚少，这为获得与传统介孔二氧化硅质量相当的产品造成了障碍。这一观点总结了有序介孔二氧化硅（OMS）和BIS合成的发展中的主要发现，特别强调了这些材料的可扩展加工路线的发展所面临的挑战。最近的成功，在提高机械的理解，这些合成使用计算建模，然后提出建议，如何建模可用于预测设计的BIS所需的质量属性。一个多尺度的计算模型，利用“自上而下”和“自下而上”的方法相结合，被认为是至关重要的实现一个统一的描述BIS和OMS的合成，使这些材料的潜力得到充分实现。
Bio-inspired methods offer a great alternative to design high-value mesoporous silica under more environmentally friendly conditions, allowing for an economical and sustainable scale-up. However, the synthesis of bio-inspired silica (BIS) is currently poorly understood, creating barriers to achieving products with comparable quality to traditional mesoporous silica. This perspective summarizes the key findings in the development of ordered mesoporous silica (OMS) and BIS synthesis, highlighting in particular the challenges faced in the development of scalable processing routes for these materials. Recent successes in improving mechanistic understanding of these syntheses using computational modelling are then presented, followed by suggestions as to how modelling may be used for predictive design of BIS with desired quality attributes. A multi-scale computational model, utilizing a combination of both ‘top-down’ and ‘bottom-up’ approaches, is argued to be critical for achieving a unified description of both BIS and OMS synthesis, allowing the potential of these materials to be fully realised.
绿色纳米材料
DOI：
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发表时间：
2021
期刊：
影响因子：
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作者：
Krishnendu Pal
通讯作者：
Krishnendu Pal