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Thermodynamics, Molecular Dynamics, Property Prediction

Hemi-micelle of F8H16 at the surface of water (Silva et al, PNAS, 2019, 116, 14868-14873).

Our research

Hexagonal Ionic Liquid Gel

Lamelar Ionic Liquid Gel

Mixed Micelles

Latest Publications


Solubility of xenon in liquid n-alkanes and cycloalkanes by computer simulation. Towards the perfect anaesthetic, Journal of Molecular Liquids 340, 117272

L. F. G. Martins, A. J. P. Carvalho, P. Morgado, E. J. M. Filipe


Solubility of water in mixtures of (n-alkanes + n-perfluoroalkanes) and in n-perfluoroalkylalkanes: experiments and modelling with the SAFT-γ Mie group-contribution approach, Molecular Physics, 2021

P. Morgado, J. Barras, A. Galindo, G. Jackson, E. J. M. Filipe


The structure of liquid perfluoro Tert-Butanol using Infrared, Raman and X-Ray scattering analyzed by quantum DFT calculations and molecular Dynamics

M.I. Cabaço, M. Besnard, C. Cruz, P. Morgado, G. M. C. Silva, E. J. M. Filipe, J. A. P. Coutinho, Y. Dantem


The Stabilization of Asphaltenes in Different Crude Fractions: A Molecular Approach, Journal of the Brazilian Chemical Society 32, 741-756

F. B. Lordeiro, R. Altoé, D. Hartmann, E. J.M. Filipe, G. González, E. F. Lucas


Gaseous hetero dimers of perfluoro tert-butyl alcohol with hydrogenated alcohols, Chemical Physics, 2021, 544, 111110.

M. I. Cabaço, M. Besnard, P. Morgado, E. J. M. Filipe, J. A. P. Coutinho, Y. Danten, J. Yarwood

Meet the team