Rational design of renewable fuels for advanced internal combustion engines aims at enabling CO-neutral road transportation with low pollutant emissions. It requires identifying species/mixtures with favorable fuel properties and designing sustainable production processes. We have discussed opportunities and challenges of integrating fuel and production process design in 2012 .
The present article reviews the progress made since then. Importantly, the field has moved from single-molecule fuel evaluation and mass-based production pathway screening to multi-species fuel design and energy-based pathway assessment. Integrated methods now simultaneously optimize fuel composition and production pathways. We discuss challenges in incorporating more detailed modeling and give perspectives on well-to-wheel optimization.
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https://www.sciencedirect.com/science/article/pii/S221133981930053X