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Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations…
Driving quantum phase transitions in the 3D topological insulators offers pathways to tuning the topological states and their properties. We use DFT-based calculations to systematically investigate topological phase transitions in…
The design of solid state batteries with lithium anodes is attracting attention for the prospect of high capacity and improved safety over liquid electrolyte systems. The nature of transport with lithium as the current carrier has as a…
We present the results of a computer simulation study of the liquid density distribution normal to the interface between liquid Hg and the reconstructed (0001) face of sapphire. The simulations are based on an extension of the…
Tackling the low-temperature fate of supercooled liquids is challenging due to the immense timescales involved, which prevent equilibration and lead to the operational glass transition. Relating glassy behaviour to an underlying,…
We analyze an analog of the hydrodynamic Rayleigh-Taylor instability for the liquid-solid phase interface under non-uniform growth of the solid phase. The development of the instability starts on conditions of an accelerated interface…
Colloidal particles trapped at an interface between two fluids can form a wide range of different structures. Replacing one of the fluid with a liquid crystal increases the complexity of interactions and results in a greater range of…
In high energy heavy ion collisions and interacting cold atom systems, large elliptic flow anisotropies have been observed. For the large opacity ($\rho\sigma L\sim 10^{3}$) of the latter hydrodynamics is a natural consequence, but for the…
There is a growing interest in the study of coupled plasma-liquid systems because of their applications to biomedicine, biological and chemical disinfection, agriculture, and other areas. Without an understanding of the near-surface gas…
State-of-the-art simulations of high-energy nuclear collisions rely on hybrid setups, involving in particular a pre-equilibrium stage to let the system evolve from a far-from-equilibrium initial condition towards a near-equilibrated state…
Light and heat drive interfacial chemistry at solid-liquid interfaces, underpinning processes central to sustainable energy conversion, including photoelectrochemical and hydrovoltaic systems. Yet, non-invasive probing of light-induced…
In simulations of a water-like model (ST2) that exhibits a liquid-liquid phase transition, we test for the occurrence of a thermodynamic region in which the liquid can be modelled as a two-component mixture. We assign each molecule to one…
Carbon, the fourth most abundant element in the Universe forms a metallic fluid with transient covalent bonds on melting. Its liquid-liquid phase transitions, intensely sought using simulations had been elusive. Here we use density…
This article presents a multi-physics methodology for the numerical simulation of physical systems that involve the non-linear interaction of multi-phase reactive fluids and elastoplastic solids, inducing high strain-rates and high…
The interaction between turbulence and surface tension is studied numerically using the one-dimensional-turbulence (ODT) model. ODT is a stochastic model simulating turbulent flow evolution along a notional one-dimensional line of sight by…
Surfaces and interfaces offer new possibilities for tailoring the many-body interactions that dominate the electrical and thermal properties of transition metal oxides. Here, we use the prototypical two-dimensional electron liquid (2DEL) at…
In conventional fluid mechanics, the chemical composition and thermodynamic state of a fluid-solid interface are not considered when establishing velocity-field boundary conditions. As a consequence, fluid simulations are usually not able…
We study a reversible continuous-time Markov dynamics of a discrete $(2+1)$-dimensional interface. This can be alternatively viewed as a dynamics of lozenge tilings of the $L\times L$ torus, or as a conservative dynamics for a…
The interface superconductivity in LaAlO$_{3}$-SrTiO$_{3}$ heterostructures reveals a non-monotonic behavior of the critical temperature as a function of the two-dimensional density of charge carriers. We develop a theoretical description…
We use numerical simulation to examine the possibility of a reversible liquid-liquid transition in supercooled water and related systems. In particular, for two atomistic models of water, we have computed free energies as functions of…