Over the last decade, an increasing body of evidence has emerged, supporting the
existence of a metastable liquid–liquid critical point in supercooled water whereby two …

The properties of nanoconfined fluids are important for a broad range of natural and
engineering systems. In particular, wetting/dewetting of hydrophobic nanoporous materials …

The air–water interface is a highly prevalent phase boundary impacting many natural and
artificial processes. The significance of this interface arises from the unique properties of …

Recent studies indicate more restricted dynamics of water around intrinsically disordered
proteins (IDPs) than structured proteins. We examine here the dynamics of hydrogen bonds …

Recent studies have provided conclusive evidence for the existence of a liquid–liquid critical
point in numerical models of water. Such a scenario implies the competition between two …

The development of accurate water models is of primary importance for molecular
simulations. Despite their intrinsic approximations, three-site rigid water models are still …

Simulating the dielectric spectra of solvents requires the nuanced definition of inter-and intra-
molecular forces. Non-polarizable force fields, while thoroughly benchmarked for dielectric …

Understanding water behavior in salt solutions remains a notable challenge in
computational chemistry. Conventional force fields have shown limitations in accurately …

Commercial development of proton exchange membrane fuel cells is hindered by
membrane stability and durability. Platinum particles in the electrodes can deposit in the …

Nanoconfined water exhibits astonishing properties that offer new opportunities in physics,
biology and technology like energy-storage applications. Here we study such nanoconfined …