Unlocking the holy grail of sustainable and scalable mesoporous silica using computational modelling

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.