Fernando Jorge Araújo Lino da Cruz

Chemical and Biochemical Engineering Section
(+351) 212948385

Research Interests

Molecular modelling of the macroscopical properties of fluids confined into nanostructured solids, where experimental studies are still very difficult to perform; especially when many combining effects come into interplay, such as pore size, shape and distribution, chemical nature of the surfaces and their homogeneity (or lack thereof). Molecular simulation tools are employed to address these issues. Currently works with a fully atomistic potential, including explicit Coulombic charges and σ and π bond flexibility, to study the exo- and endohedral adsorption and diffusive behaviour of complex fluids in single-walled carbon nanotubes. The work focuses on the thermodynamics and kinetics of light organics (C1 − C3) and biological building blocks (nucleotide bases, DNA) when exposed to a confining nanoenvironment; these systems are of particular interest due to their applications in the biotech and nanotechnology industries. The relationship between molecular structure and thermodynamical properties is also a field of interest, particularly in the area of ionic inorganic compounds prepared at high temperatures (apatites and halogenated derivatives) with biological and industrial (bio-materials) interest. The latter compounds are key elements in the understanding of solid/solid solutions in some astral bodies (moons and meteorites). 

Main Publications

F.J.A.L. Cruz, E.A. Müller, J.P.B. Mota, "The Role of the Intermolecular Potential on the Dynamics of Ethylene Confined in Cylindrical Nanopores", RSC Advances (2011) DOI:10.1039/C1RA00019E.

F.J.A.L. Cruz, I.A.A.C. Esteves, S. Agnihotri, J.P.B. Mota, “Adsorption Equilibria of Light Organics on Single-Walled Carbon Nanotube Heterogeneous Bundles: Thermodynamical Aspects”, J. Phys. Chem. C 115 (2011) 2622.

F.J.A.L. Cruz, I.A.A.C. Esteves, J.P.B. Mota, “Adsorption of Light Alkanes and Alkenes onto Single-Walled Carbon Nanotube Bundles: Langmuirian Analysis and Molecular Simulations”, Coll. Surf. A 357 (2010) 43.

F.J.A.L. Cruz, J.P.B. Mota, “Thermodynamics of Adsorption of Light Alkanes and Alkenes in Single-walled Carbon Nanotube Bundles”, Phys. Rev. B 79 (2009) 165426.

F.J.A.L. Cruz, E.A. Müller, “Behavior of Ethylene and Ethane within Single-Walled Carbon Nanotubes. 2- Dynamical Properties”, Adsorption 15 (2009) 13.

F.J.A.L. Cruz, J.N. Canongia Lopes, J.C.G. Calado, “Molecular Dynamics Simulations of Monoclinic Calcium Apatites: A Universal Equation of State”, Fluid Phase Eq. 253 (2007) 142.

F.J.A.L. Cruz, M.E. Minas da Piedade, J.C.G. Calado, “Standard Molar Enthalpies of Formation of Hydroxy-, Chlor-, and Bromapatite”, J. Chem. Thermodyn. 38 (2006) 938.

F.J.A.L. Cruz, J.N. Canongia Lopes, M.E. Minas da Piedade, J.C.G. Calado, “A Molecular Dynamics Study of the Thermodynamic Properties of Calcium Apatites. 1 – Hexagonal Phases”, J. Phys. Chem. B 109 (2005) 24473.