Research

When looking at tight oil & gas reservoirs, at new energy storage devices, or even at biological systems, one finds that confinement effects are relevant, and significantly change the themophysical properties of the confined fluids.

For this research line, we derive state-of-the art molecular-based equations of state that account for the confinement effect to calculate the adsorption isotherms for different fluids in a variety of adsorbent materials.

We also apply molecular dynamics simulations to predict equilibrium and transport properties of confined fluids.

Liquid crystals, DNA's, nucleosomes, and a variety of other molecules exhibit anisotropic interactions, which are ultimately responsible for their phase diagrams.

Applying Monte Carlo simulations, we are able to fully understand the different phases formed by these systems, and also to predict the conditions for phase separation.

We also derive equations of state for non-spherical geometries to model small linear chain molecules such as carbon dioxide and light alkanes.

Biomolecules, such as proteins and DNA's, entail the most challenging system to model. They are natural polyelectrolytes, generally dissolved in salt aqueous solutions.

We apply molecular dynamics simulations to understand the interactions between different biomolecules with electrolytes solutions and with surfaces. This work has recently been shifted to investigate the behavior of the SARS-CoV-2 spike glycoprotein under different conditions and environments.

Gas hydrates are crystalline materials consisting of water and guest molecules. The formation of gas hydrates in oil & gas production lines is a serious flow assurance issue. On the other side, methane gas hydrates of natural occurence represent a potentially game changer in the energy sector.

Molecular dynamics simulations constitute a valuable computational technique to investigate growth and dissociation rates, hydrates equilibrium lines, and the application of chemical promoters and inhibitors.