To provide the world's population with energy for mobility is a major challenge for the 21st century because of global warming and depletion of fossil fuels. Combustion engines will remain the most used propulsion mode during several decades; therefore both cleaner conventional fuels and alternative resources are required calling in turn for the development of new transformation and process pathways. IFPEN is strongly involved in this challenge, with R&D activities aiming at the improvement of catalysts performance or dealing with the process design for biofuels production. Simulation work in the field of thermodynamics is a key technology in this undertaking, like e.g. the "in silico" description of mechanisms at the atomic scale, or the development and use of predictive methods that allow to limit the experimental work. The present paper illustrates this ambition of providing more sustainable fuels through examples of IFPEN ongoing research activities dealing with thermodynamics. (C) 2013 Published by Elsevier B.V.