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We employ molecular-dynamics (MD) simulations to study grain boundary (GB) premelting in ices confined in two-dimensional hydrophobic nano-channels. Premelting transition is observed in a symmetric tilt GB in monolayer ices an involves the…
Two-dimensional confinement of lattices produces a variety of order and disorder phenomena. When the confining walls have atomic granularity, unique structural phases are expected, of relevance in nanotribology, porous materials or…
The microscopic mechanisms controlling heterogeneous ice nucleation are complex and remain poorly understood. Although good ice nucleators are generally believed to match ice lattice and to bind water, counter examples are often identified.…
Dynamics of attractive ultra-cold bosonic clouds in one dimension are studied by solving the many-particle time-dependent Schr\"odinger equation. The initially coherent wave-packet can dynamically dissociate into two parts when its energy…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
This paper, about a fluid-like system of spatially confined particles, reveals the analytic structure for both, the canonical and grand canonical partition functions. The studied system is inhomogeneously distributed in a region whose…
We review the quantum statistical properties of two-dimensional shell-shaped gases, produced by cooling and confining atomic ensembles in thin hollow shells. We consider both spherical and ellipsoidal shapes, discussing at zero and at…
Atomically thin crystals have recently been the focus of attention in particular after the synthesis of graphene, a monolayer hexagonal crystal structure of carbon. In this novel material class the chemically derived graphenes have…
We perform systematic molecular dynamics simulations of water confined between two nanoscale plates at T=300 K. We investigate the effect of pressure (-0.15 GPa <= P <= 0.2 GPa) and plate separation (0.4 nm <= d <= 1.6 nm) on the phase…
Ice formation is one of the most common and important processes on earth and almost always occurs at the surface of a material. A basic understanding of how the physicochemical properties of a material's surface affect its ability to form…
We use molecular dynamics simulations in two dimensions to investigate the possibility that a core-softened potential can reproduce static and dynamic anomalies found experimentally in liquid water: (i) the increase in specific volume upon…
Triangular lattice models for pattern formation by hard-core soft-shell particles at interfaces are introduced and studied in order to determine the effect of the shell thickness and structure. In model I, we consider particles with…
This paper explores how competing interactions in the intermolecular potential of fluids affect their structural transitions. This study employs a versatile potential model with a hard core followed by two constant steps, representing wells…
Soft condensed matter structures often challenge us with complex many-body phenomena governed by collective modes spanning wide spatial and temporal domains. In order to successfully tackle such problems mesoscopic coarse-grained (CG)…
Wave phenomena in vibrofluidized dry and partially wet granular materials confined in a quasi-two-dimensional geometry are investigated with numerical simulations considering individual particles as hard spheres. Short ranged cohesive…
Water's phase diagram displays enormous complexity with currently 17 experimentally-confirmed polymorphs of ice and several more predicted computationally. For almost 120 years, it has been a stomping ground for scientific discovery and ice…
Two-dimensionally nanoconfined water between ideal planar walls has been the subject of ample study, aiming at understanding the intrinsic response of water to confinement, avoiding the consideration of the chemistry of actual confining…
We investigate the behavior of colloidal suspensions with different volume fractions confined between parallel walls under a range of steady shears. We model the particles using molecular dynamics (MD) with full hydrodynamic interactions…
The properties of polycrystalline materials are often dominated by the size of their grains and by the atomic structure of their grain boundaries. These effects should be especially pronounced in 2D materials, where even a line defect can…
When an ice crystal is born from liquid water two key changes occur: (i) the molecules order; and (ii) the mobility of the molecules drops as they adopt their lattice positions. Most research on ice nucleation (and crystallization in…