We present a comprehensive review of methods and applications of molecular simulations
of interfacial systems. We give a detailed overview of the main techniques and major …

We describe and illustrate a simple procedure for identifying a liquid interface from atomic
coordinates. In particular, a coarse-grained density field is constructed, and the interface is …

In this paper we review simulation and experimental studies of thermal capillary wave
fluctuations as an ideal means for probing the underlying disjoining pressure and surface …

We present a generalized version of the ITIM algorithm for the identification of interfacial
molecules, which is able to treat arbitrarily shaped interfaces. The algorithm exploits the …

Deep depression of freezing points of ionic amide deep eutectic solvents (DESs) is known to
exhibit a significant dependence on the identity of ions present in those systems and the …

Crystals melt when thermal excitations or the concentration of defects in the lattice is
sufficiently high. Upon melting, the crystalline long‐range order vanishes, turning the solid to …

The Interfacial Thermal Conductance (ITC) is a fundamental property of materials and has
particular relevance at the nanoscale. The ITC quantifies the thermal resistance between …

We investigate structural and dynamical properties of NaCl and KCl solution/n-decane
interfaces. We find that K+ and Cl− ions localize close to the interface and modify the …

The packing of ternary mixtures of spheres with size ratios 24.4/11.6/6.4 is simulated by
means of the discrete element method. The packing structure is analyzed by the so called …

We investigate vapor bubble nucleation in metastable TIP4P/2005 water at negative
pressure via the Mean First Passage Time (MFPT) technique using the volume of the largest …