相关论文: Amorphous silica at surfaces and interfaces: simul…
Dynamics of interaction of topological solitons (vortices) in (2+1)-dimensional O(3) nonlinear sigma model in anisotropic case are investigated. By numerical simulation methods is shown that the changes of rotation frequency of isotopic…
Classical molecular dynamics (MD) simulations will be able to reach sampling in the second timescale within five years, producing petabytes of simulation data at current force field accuracy. Notwithstanding this, MD will still be in the…
Amorphous silica deforms viscoplastically at elevated temperatures, as is common for brittle glasses. The key mechanism of viscoplastic deformation involves interatomic bond switching, which is known to be a thermally activated process. In…
We study a calcium aluminosilicate glass of composition (SiO$_2$)$_{0.67}$-(Al$_2$O$_3$)$_{0.12}$-(CaO)$_{0.21}$ by means of molecular-dynamics (MD) simulations, using a potential made of two-body and three-body interactions. In order to…
The theory of second gradient fluids (which are able to exert shear stresses also in equilibrium conditions) allows us: (i) to describe both the thermodynamical and the mechanical behavior of systems in which an interface is present; (ii)…
Silica polymorphs and zeolites are fundamental to a wide range of industrial applications owing to their diverse structural characteristics, thermodynamic and mechanical stability under varying conditions and due to their geological…
The ion distribution of electrolytes near interfaces with dielectric contrast has important consequences for electrochemical processes and many other applications. To date, most studies of such systems have focused on geometrically simple…
The paper develops a method for the numerical simulation of a free-surface flow of incompressible viscous fluid around a streamlined body. The body is a rigid stationary construction partially submerged in the fluid. The application we are…
We report here a study of reversible pressure-induced structural transformation between two amorphous forms of SO$_2$: molecular at pressures below 26 GPa and polymeric above this pressure, at temperatures of 77 - 300 K. The transformation…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
Moir\'e superstructures arising at twisted 2D interfaces have recently attracted the attention of the scientific community due to exotic quantum states and unique mechanical and tribological behaviors that they exhibit. Here, we predict the…
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 present investigation examines the relationship between structural order, diffusivity anomalies, and density anomalies in liquid silica by means of molecular dynamics simulations. We use previously defined orientational and…
An overview of computer simulations of tribology is presented. The chapter begins with a brief overview of simulation techniques and the special requirements for simulations of tribological processes. Then simple one-dimensional models of…
Despite the fundamental importance of solid-solid transformations in many technologies, the microscopic mechanisms remain poorly understood. Here, we explore the atomistic mechanisms at the migrating interface during solid-solid phase…
Solids facing a plasma are a common situation in many astrophysical systems and laboratory setups. Moreover, many plasma technology applications rely on the control of the plasma-surface interaction. However, presently often a fundamental…
An elastic surface model is investigated by using the canonical Monte Carlo simulation technique on triangulated spherical meshes. The model undergoes a first-order collapsing transition and a continuous surface fluctuation transition. The…
This research investigates the implication of spin-orbit interaction (SOI) and symmetry on the band topology and spin texture at the (001) surface of BiInO$_3$. Using density functional theory (DFT) and symmetry analysis, the study explores…
Friction dissipates a substantial portion of global energy, motivating the pursuit of superlubricity, a state of near-zero friction, in real-world systems. Conventional approaches rely on crystalline lattice mismatch to suppress periodic…
Structural correlations at a liquid-solid interface were explored with molecular dynamics simulations of a model aluminium system using the Ercolessi-Adams potential and up to 4320 atoms. Substrate atoms were pinned to their equilibrium…