Related papers: 2D ice from first principles: structures and phase…
Understanding the phase behaviors of nanoconfined water has driven notable research interests recently. In this work, we examine the structures and thermodynamics of water encapsulated under a graphene cover. We find layered water…
A cascade of phase transitions from square to hexagonal lattice is studied in 2D system of particles interacting via core-softened potential. Due to the presence of two length-scales of repulsion, different local configurations with four,…
We investigated structural changes, phase diagram, and vibrational properties of hydrogen hydrate in filled-ice phase C2 by using first principles molecular dynamics simulation. It was found that the experimentally reported 'cubic'…
We study the low-temperature behaviour of spin ice when uniaxial pressure induces a tetragonal distortion. There is a phase transition between a Coulomb liquid and a fully magnetised phase. Unusually, it combines features of discontinuous…
We investigate the solidification of a water rivulet flowing over a cold inclined substrate and the resulting formation of three-dimensional ice structures. Using a controlled hydraulic and thermal setup, combined with spatiotemporal…
Weck et al. (1) report on the existence and stability fields of two superionic (SI) phases of H2O ice at high P-T (P-T) conditions, which has been a topic of static and dynamic experiments and theoretical calculations (see Ref. (2) and…
The fundamental properties of ice have always attracted a lot of interest due to omnipresence of ice in many different natural contexts. Since cubic ice recently become experimentally accessible from a low-density gas hydrate precursor [1,…
The phase diagram of ice is studied by a quasi-harmonic approximation. The free energy of all experimentally known ice phases has been calculated with the flexible q-TIP4P/F model of water. The only exception is the high pressure ice X, in…
Based on density functional calculations we predict water ice to attain two new crystal structures with Pbca and Cmcm symmetry at 7.6 and 15.5 Mbar, respectively. The known high pressure ice phases VII, VIII, X, and Pbcm as well as the Pbca…
The self-assembly of hard polyhedral particles confined to a flat interface is studied using Monte Carlo simulations. The particles are pinned to the interface by restricting their movement in the direction perpendicular to it while…
We implement molecular dynamics simulations in canonical ensemble to study the effect of confinement on a $2d$ crystal of point particles interacting with an inverse power law potential proportional to $r^{-12}$ in a narrow channel. This…
We present the technical details of an experimental method to realize a model system for 2D phase transitions and the glass transition. The system consists of several hundred thousand colloidal super-paramagnetic particles confined by…
Proceeding from the more general to the more concrete, we propose an equilibrium field theory describing spin ice systems in terms of topological charges and magnetic monopoles. We show that for a spin ice on a graph, the entropic…
We present a thorough study of the static properties of 2D models of spin-ice type on the square lattice or, in other words, the sixteen-vertex model. We use extensive Monte Carlo simulations to determine the phase diagram and critical…
The alkali halides, known as ionic crystals, have the NaCl-type or CsCl-type structure as the ground state. We study the structural, vibrational, and electronic properties of two-dimensional (2D) ionic crystals from first-principles. Two…
We systematically explored the phase behavior of the hard-core two-scale ramp model suggested by Jagla[E. A. Jagla, Phys. Rev. E 63, 061501 (2001)] using a combination of the nested sampling and free energy methods. The sampling revealed…
Snow crystals growing from water vapor occasionally exhibit morphologies with three-fold (trigonal) symmetry, even though the ice crystal lattice has a molecular structure with six-fold symmetry. In extreme cases, thin platelike snow…
The crystal structure of solid oxygen at low temperatures and at pressures up to 7 GPa is studied by theoretical calculations. In the calculations, the adiabatic potential of the crystal is approximated by a superposition of pair-potentials…
The melting transitions of a colloidal lattice confined to a two-dimensional ($2D$) periodic substrate of square symmetry are studied using Monte Carlo simulations. When the strengths of interparticle and particle-substrate interactions are…
We simulate a hard-sphere liquid in confined geometry where the separation of the two parallel, hard walls is smaller than two particle diameters. By systematically reducing the wall separation we analyze the behavior of structural and…