Dr. Mirella Simões Santos specialises in molecular dynamics simulation of the effects of electrode surface on electrolyte structure and charging characteristics of supercapacitors.

Confined fluids are fluids under a geometric constraint in the nanometric scale. In general, they present thermodynamic and transport properties that differ largely from the ones observed under bulk conditions. Due to the inhomogeneous characteristics of the fluid, such properties are not constant throughout the system, but rather a function of the distance from the solid-fluid interface. Molecular dynamics simulations have shown to be an essential tool for the understanding of fundamental phenomena governing the behaviour of confined fluids. In this work, we explore different methodologies for using molecular dynamics simulations to predict local properties of different fluids under confinement. Furthermore, we focus on how this information can contribute to the improvement of nanofluidic and electrochemical devices. This is of particular interest when we have systems containing ionic liquids as confinement contributes to increasing their natural spatial and temporal correlations. For example, in supercapacitors it is known that higher diffusion coefficients of electrolytes are related to higher power densities. Besides that, experimental and computational studies have shown that highly confined electrolytes lead to a more efficient charge storage. Therefore, having a methodology that can appropriately predict the diffusion of confined and highly correlated electrolytes can contribute towards the optimization of the performance of supercapacitors.

Dr. Mirella Simões Santos is currently a postdoctoral research fellow at the Bernhardt Group at The University of Queensland. Her work focuses on the use of molecular simulations to describe confined fluids, with an emphasis on electrochemical systems. Her research interest extends also to applied and statistical thermodynamics for the description of interfacial and colloidal phenomena, and oil and gas reservoirs.  Mirella obtained her doctoral degree in Chemical Engineering at the Federal University of Rio de Janeiro (UFRJ) with an exchange period at Massachusetts Institute of Technology (MIT). She is a chartered member of the Royal Australian Chemical Institute (MRACI CChem) and of the Australasian Association for Engineering Education.


​Prof. Ioannis Economou, Texas A&M University at Qatar

Prof. Amparo Galindo, Imperial College London

Prof. Frederico W. Tavares, Universidade Federal do Rio de Janeiro

Key Publications

Apostolopoulous, M., Santos, M. S., Hamza, M., Bui, T., Economou, I. G., Stamatakis, M., Striolo, A. Quantifying Pore Width Effects on Diffusivity via a Novel 3D Stochastic Approach with Input from Atomistic Molecular Dynamics Simulations. J. Chem. Theory Comput. 15 (12), 6907-6922, 2019.

Santos, M. S., Castier, M., Economou, I. G., Molecular dynamics simulation of electrolyte solutions confined by calcite mesopores. Fluid Phase Equilibria. 487, 24-32, 2019.

Santos, M. S., Franco, L. F. M., Castier, M., Economou, I. G., Molecular dynamics simulation of n-alkanes and CO2 confined by calcite nanopores. Energy & Fuels,  32 (2), 1934-1941, 2018. 

Gama, M. S., Santos, M. S., Lima, E. R. A., Tavares, F. W., Barreto, A. G., A modified Poisson-Boltzmann equation applied to protein adsorption, Journal Of Chromatography A,  1531, 74-82, 2017. 

Santos, M. S., Biscaia Jr., E. C., Tavares, F. W., Molecular thermodynamics of micellization: micelle size distributions and geometry transitions, Brazilian Journal of Chemical Engineering, 33 (3),  515-523, 2016.