Research Interests
My general research interest is the study of fluid systems to predict thermodynamic properties using molecular models described at a coarse-grained level. The tools of my research are molecular simulations (Monte Carlo, Molecular Dynamics, and Dissipative Particle Dynamics) and molecular-based theoretical descriptions, like the Statistical Associating Fluid Theory (SAFT). I enjoy developing computational models for industrial challenges in close collaboration with experimental groups.
Polystyrene Heptane system. (a) Temperature-composition diagram and equilibrated configurations, the grey areas correspond to experimental phase-separation regions. (b) Local composition histograms obtained from the molecular simulations. Symmetric histograms respect to the overall composition (vertical line) indicate good solubility, while the asymmetric cases are characteristic of immiscible systems [Jiménez-Serratos et al. Macromolecules 50 (2017)].