During his PhD, he applied classical density functional theory and molecular-based equations of state to fluids under the effect of external fields, aiming at a unified methodology to describe the phase equilibria for inhomogeneous fluids covering multiple length scales, from adsorbates in micropores to mixtures in oil and gas reservoirs.
His latest activities as postdoctoral researcher have focused on the application of a SAFT-based equation of state to predict adsorption isotherms of water and carbon dioxide mixtures on metal-organic frameworks applied for carbon capture, using the structural information obtained from molecular simulations to improve the description of molecular association within the framework of the equation of state.
His future research will focus on the investigation of the implications of the two-state theory of water on the properties of aqueous mixtures. The working title of André´s Postdoc project in CERE is "Water Thermodynamics using the Two-State Theory". The two-state theory is a framework that aims to link the anomalous thermodynamic properties of water, such as unusual responses of density, isothermal compressibility, and heat capacity, to the fluctuation between two coexisting structures on the molecular level: one is believed to be tetrahedrally ordered, while the other corresponds to a more compact, disordered arrangement.
The objective is to understand the implications of this theory on the properties of aqueous mixtures, using molecular-dynamics simulations to evaluate the extent of the influence of different solutes on the structure of water. As a result, he is expected to develop molecular models capable of capturing the anomalous properties of pure water and aqueous mixtures.
André will be supervised by Tenure Track Research Scientist Nefeli Effrosyni Novak, Associate Professor Xiaodong Liang and Professor Georgios M. Kontogeorgis.