Your talk focuses on “Molecular Systems Engineering for Product and Process Design.” Can you give us a glimpse into how this approach is changing chemical process and product development?
In process design, this approach makes it possible to avoid unintended consequences that arise from choices that are typically made very early on. For example, it is common to start by making each reaction step as optimal as possible, but this can cause challenges for the overall process, such as the need to swap between different solvents or more demanding separations downstream. In both product and process design, Molecular Systems Engineering is also an accelerator of innovation, making it possible to home in on a small set of candidate design amongst a vast array of possibilities, by linking molecular structure to high-level metrics such as techno-economic, environmental and safety performance.
What role does computational modeling play in your research, and how close are we to designing truly optimized systems from the molecular level up?
Computational modelling is at the core of our research because models allow us to explore designs well beyond what can reasonably be tested experimentally – they remove barriers such as lack of material, safety concerns or lack/cost of large equimpment. It is important that the models be predictive, not just good for interpolating between known data points, and that they be multiscale, linking the details of molecular interactions to system-wide metrics, usually through a series of interconnected models. Optimisation is also a core technology because it allows us to identify good solutions without explicitly evaluating every alternative – which would be simply impossible. Having said this, experiments have several critical roles to play: they are used to generate the data needed to parameterise and validate our models, they are used to validate solutions, and increasingly, they are used alongside models to provide information that cannot yet be predicted.
Sustainability is becoming increasingly important in industry. How can molecular systems engineering contribute to greener and more efficient chemical manufacturing?
Sustainability is such a challenge because of the sheer complexity of chemical manufacturing. We know that sustainability must be assessed at the system level, considering all parts of the process and product life cycle together. Molecular systems engineering helps to take such a holistic view, moving beyond concepts such as “green solvents”, to provide a quantitative assessment of the impact of solvent choice and other molecular decisions on the sustainability of the whole system. For example, water is often seen as a green solvent, but many substances are insoluble in it, it requires a lot of energy for temperature and phase changes and it is costly to remove contaminants before disposal. All of these considerations can have a negative impact on overall sustainability.
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