The breathing behavior of the MIL-53(Cr) metal–organic framework (MOF) has been explored previously upon guest-adsorption and thermal and mechanical stimuli. Here, advanced molecular simulations based on the use of an accurate force field to describe the flexibility of this porous framework demonstrate that the application of an electrical field induces the structural switching of this MOF leading to a first-order transition and a volume change of more than 40%. This motivated us to electrically tune the pore size of MIL-53(Cr) with the idea to propose a new concept to selectively capture CO₂ over CH₄ via a molecular sieving that paves the way toward the optimization of current separation-based processes.

We report a mesoscale modeling of the liquid-vapor interface of water. A mesoscopic model of water has been established in dissipative particle dynamics (DPD) to reproduce the interfacial properties of water. The surface tension and coexisting densities are compared between atomistic and mesoscopic simulations. Simple scaling relations have been established to link the atomistic and mesoscopic length and time scales. Our study demonstrates the capability of the DPD method to explore the interfacial properties of a planar water liquid-vapor interface and a water nanodroplet. This constitutes an important step toward the calculation of the surface tension of larger and more complex interfacial systems.

We report an anomalous dielectric effect of electrolytes under cylindrical nanoconfinement. In bulk phase, the decrease in the water dielectric constant ($ϵ$) with increasing salt concentration is well known, and is due to dielectric saturation. From molecular dynamic simulations of confined water and NaCl solutions, we show a dielectric anisotropy and an unexpected increase in ${ϵ}_{\perp }$ of NaCl solutions with respect to the confined pure liquid until a critical concentration is reached. We infer that this striking dielectric behavior results from the interplay between the effect of confinement and that of ions on the water hydrogen bonding network.

Over the past decade many works have focused on various aspects of the dynamics of liquids confined at the nanoscale such as e.g. water flow enhancement through carbon nanotubes (CNTs). Transport of room temperature ionic liquids (RTILs) through various nanochannels has also been explored and some conflicting findings about their translational dynamics have been reported. In this work, we focus on translational dynamics of RTILs confined in various CNTs. By means of molecular dynamics simulations we highlight a substantially enhanced diffusion of confined RTILs with an increase up to two orders of magnitude with respect to bulk-phase properties. This ultrafast diffusion of RTILs inside CNTs is shown to result from the combination of various factors such as low friction, molecular stacking, size, helicity, curvature and cooperative dynamics effects.