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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

paper-114

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

paper-114

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

paper-114

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

paper-114

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

paper-114

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