UCL Department of Chemical Engineering


Marcello Sega

Associate Professor of Molecular Thermodynamics

Marcello Sega


Marcello Sega joined the Department of Chemical Engineering at UCL in 2022 and is currently Associate Professor in Molecular Thermodynamics. Before joining UCL, he has been a research scientist at the Helmholtz Institute Erlangen Nuremberg, University Assistant and Marie Curie Fellow at the University of Vienna. He is board member of the European Molecular Liquids Group.

Teaching Summary 

I am particularly interested in interactive teaching techniques and learning-by-doing, where hands-on sessions and theory go hand in hand. I have a long-standing experience in teaching computational approaches for Physicists and Chemical and Biochemical Engineers. At UCL I am teaching Data Driven Process Engineering, where machine learning approaches are used to analyse, simplify and optimise chemical processes.

Research Summary

My research focuses on the properties of liquids, from simple to complex ones, including biological systems, with particular emphasis on interfaces. I develop and make intensive use of advanced simulation approaches, both at the atomistic and at the mesoscopic level, including lattice-Boltzmann methods, computational geometry approaches for the characterisation of interfacial properties, and machine learning techniques for the derivation of ab-initio-grade potentials.



PhD Physics, University of Trento, Italy


MSc Physics, University of Trento, Italy


  • Wohlfahrt, O., et al. "Ab initio structure and thermodynamics of the RPBE-D3 water/vapor interface by neural-network molecular dynamics." The Journal of Chemical Physics 153.14 (2020): 144710.
  • Hantal, G., et al. "Contribution of different molecules and moieties to the surface tension in aqueous surfactant solutions." The Journal of Physical Chemistry C 123.27 (2019): 16660-16670.
  • Sega, M., et al. "Pytim: A python package for the interfacial analysis of molecular simulations." Journal of Computational Chemistry 39.25 (2018): 2118-2125.
  • Sega, M., et al. "How is the surface tension of various liquids distributed along the interface normal?." The Journal of Physical Chemistry C 120.48 (2016): 27468-27477.
  • Sega, M., and Dellago C., "Long-range dispersion effects on the water/vapor interface simulated using the most common models." The Journal of Physical Chemistry B 121.15 (2017): 3798-3803.

See more publications.