Related papers: Diffusion Mechanisms in Lithium Disilicate Melt by…
Metastable condensed matter typically fluctuates about local energy minima at the femtosecond time scale before transitioning between local minima after nanoseconds or microseconds. This vast scale separation limits the applicability of…
We perform molecular dynamic simulations of liquid nanoparticles deposited on a disordered substrate. The motion of the nanoparticle is characterised by a 'stick and roll' diffusive process. Long simulation times ($\simeq \mu s$), analysis…
We use {\it ab initio} molecular dynamics simulations to study a sample of liquid silica containing 3.84 wt.% H$_2$O.We find that, for temperatures of 3000 K and 3500 K,water is almost exclusively dissolved as hydroxyl groups, the silica…
We investigate the structural and dynamical properties of binary aluminum-titanium liquid metallic alloys, as a function of temperature and composition. We make use of MD-simulations, using a transferable machine-learning potential…
Using a large scale molecular dynamics computer simulation we investigate the dynamics of a supercooled melt of SiO_2. We find that with increasing temperature the temperature dependence of the diffusion constants crosses over from an…
The transfer-matrix method is a standard approach to wave propagation in stratified media. With the advent of cold-atom-based quantum and photonic technologies, several experiments and many proposals consider light propagation in…
Diffusive molecular dynamics is a novel model for materials with atomistic resolution that can reach diffusive time scales. The main ideas of diffusive molecular dynamics are to first minimize an approximate variational Gaussian free energy…
The interdiffusion of a solvent into a polymer melt has been studied using large scale molecular dynamics and Monte Carlo simulation techniques. The solvent concentration profile and weight gain by the polymer have been measured as a…
State-of-the-art techniques for simulating deeply supercooled liquids require a high degree of size polydispersity to be effective. While these techniques have enabled great insight into the microscopic dynamics near the glass transition,…
We present the results of a large scale molecular dynamics computer simulation in which we investigated the static and dynamic properties of a silica melt in the temperature range in which the viscosity of the system changes from O(10^-2)…
In this paper we have investigated, through computer simulations, dislocation nucleation and dislocation dynamics in a heterostructure system with the lattice-mismatch interface, i.e. a system with internal strain. In particular, we have…
The mechanism of diffusion in supercooled liquids is investigated from the potential energy landscape point of view, with emphasis on the crossover from high- to low-T dynamics. Molecular dynamics simulations with a time dependent mapping…
Despite the widespread use of Scanning Transmission Electron Microscopy (STEM) for observing the structure of materials at the atomic scale, a detailed understanding of some relevant electron beam damage mechanisms is limited. Recent…
We performed first-principles molecular dynamics calculations for lithium using the projector augmented waves method and the generalized gradient approximation as exchange-correlation energy. The melting curve of lithium was computed using…
In this paper we introduce a novel method to simulate lateral diffusion of inclusions in a fluctuating membrane. The regarded systems are governed by two dynamic processes: the height fluctuations of the membrane and the diffusion of the…
The Stokes-Einstein relation, relating the diffusion and viscosity coefficients D and eta, is tested in two dimensions. An equilibrium molecular-dynamics simulation was used with a Yukawa pair potential. Regimes are identified where motion…
A variety of enhanced statistical and numerical methods are now routinely used to extract comprehensible and relevant thermodynamic information from the vast amount of complex, high-dimensional data obtained from intensive molecular…
The structural and dynamic properties of silica melts under high pressure are studied using molecular dynamics (MD) computer simulation. The interactions between the ions are modeled by a pairwise-additive potential, the so-called CHIK…
Atomic transport underpins the performance of materials in technologies such as energy storage and electronics, yet its simulation remains computationally demanding. In particular, modeling ionic diffusion in solid-state electrolytes (SSEs)…
Large scale molecular dynamics and grand canonical Monte Carlo simulation techniques are used to study the behavior of the interdiffusion of a solvent into an entangled polymer matrix as the state of the polymer changes from a melt to a…