This article describes a project by bachelor’s students at TU Delft who developed a computational model to predict the properties of alkanes, aiding the production of renewable fuels. By expanding traditional models to consider more molecular interactions, the team achieved higher accuracy in predicting alkane behaviors, especially for complex molecules essential in sustainable aviation fuels. Their model has become a valuable tool for ongoing research, enabling a better understanding of the chemical conversions in zeolites—materials crucial for processing alkanes into shorter, more useful forms. The students’ work was published in The Journal of Physical Chemistry B, marking a significant contribution to renewable fuel research.
For more details, please continue reading the full article under the following link:
Please consult also the Quantum Server Marketplace platform for the outsourcing of computational science R&D projects to external expert consultants through remote collaborations:
#materials #materialsscience #materialsengineering #computationalchemistry #modelling #chemistry #researchanddevelopment #research #MaterialsSquare #ComputationalChemistry #Tutorial #DFT #simulationsoftware #simulation