With the fast development of computation techniques, molecular dynamics (MD) simulations
are becoming increasingly important in molecular studies. Numerous enhanced sampling …

One of the most accepted hypothesis to explain the anomalous behavior of water is the
presence of a critical point between two liquids, the liquid–liquid critical point (LLCP), buried …

Understanding the properties of the surficial quasi-liquid layer (QLL) is a prerequisite in
proper handling of gas hydrates, a potential alternative future energy resource. Despite of its …

In this work, we introduce variational umbrella seeding, a novel technique for computing
nucleation barriers. This new method, a refinement of the original seeding approach, is far …

The calculation of the interfacial free energy between two thermodynamic phases is crucial
across various fields, including materials science, chemistry, and condensed matter physics …

Salty water is the most abundant electrolyte aqueous mixture on Earth, however, very little is
known about the NaCl–saturated solution interfacial free energy (γ s). Here, we provide the …

Obtaining a deep knowledge of the behavior of condensed phases (solids, liquids, and
amorphous) is a great challenge. This challenge is compounded in studies in which two or …

Despite the apparent simplicity of water molecules, the kinetics of ice nucleation under
natural conditions can be surprisingly intricate. Previous studies have yielded critical …

The determination of the free energy cost of forming an interface between two phases, ie the
interfacial free energy, is critical for characterizing a phase transition. In the particular case of …

Nucleation in small volumes of water has garnered renewed interest due to the relevance of
pore condensation and freezing under conditions of low partial pressures of water, such as …