Related papers: Cation interstitial diffusion in lead telluride an…
The diffusive phase transformations occurring in feldspar, a common mineral in the crust of the Earth, are essential for reconstructing the thermal histories of magmatic and metamorphic rocks. Due to the long timescales over which these…
We study a lattice model for the spreading of fluid films, which are a few molecular layers thick, in narrow channels with inert lateral walls. We focus on systems connected to two particle reservoirs at different chemical potentials,…
Spatial diffusion of particles in periodic potential models has provided a good framework for studying the role of chaos in global properties of classical systems. Here a bidimensional "soft" billiard, classically modeled from an optical…
Antiferroelectric liquid crystals can be considered as a promising alternative to nematic mixtures in the area of microdisplays. Switching behaviour of the molecules has been modelled as two adjacent smectic layers. However, some studies…
In tissues, cells in direct physical contact with each other can exchange ions or molecules via protein clusters called gap junctions that form channels across the membranes of adjacent cells. Here, we use a simplified biomimetic approach,…
The lattice fluid model of the system with short range and long range Coulomb interactions is suggested. In the framework of the collective variables method, the screening of the Coulomb interactions in the bulk is considered. It is shown…
Learning pair interactions from experimental or simulation data is of great interest for molecular simulations. We propose a general stochastic method for learning pair interactions from data using differentiable simulations (DiffSim).…
Thermodynamic integration (TI) offers a rigorous method for estimating free-energy differences by integrating over a sequence of interpolating conformational ensembles. However, TI calculations are computationally expensive and typically…
Understanding and accurately predicting hydrogen diffusion in materials is challenging due to the complex interactions between hydrogen defects and the crystal lattice. These interactions span large length and time scales, making them…
Demixing of binary fluids subjected to slow temperature ramps shows repeated waves of nucleation which arise as a consequence of the competition between generation of supersaturation by the temperature ramp and relaxation of supersaturation…
We investigate the interplay dynamics of a cavity qed system, where the two-level atoms are trapped in a double-well potential, and the cavity mode, with a frequency largely detuned to the atomic level splitting, is driven by a probe laser.…
According to defect chemistry, the experimental observations of enhanced cation diffusion in a reducing atmosphere in zirconia, ceria and barium titanate are in support of an interstitial mechanism. Yet previous computational studies always…
Fluid, heat and species transport and oxygen reduction in the cathode of a PEM fuel cell are simulated using multi relaxation lattice Boltzmann method. Heat generation due to oxygen reduction and its effects on transport and reaction are…
Correlated systems represent a class of materials that are difficult to describe through traditional electronic structure methods. The computational demand to simulate the structural dynamics of such systems, with correlation effects…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
Tensile tests at room temperature are performed using molecular dynamics on all configurations of single-walled carbon nanotubes up to 4 nm in diameter. Distributions of the Young's modulus, Poisson's ratio, ultimate tensile strength and…
New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine…
Heat transport in one-dimensional (1D) momentum-conserving lattices is generally assumed to be anomalous, thus yielding a power-law divergence of thermal conductivity with system length. However, whether heat transport in two-dimensional…
First steps towards developing a new perturbation theory for molecular liquids are taken. By choosing a new form of splitting the site-site potential functions between molecules, we will get a set of atomic fluids as the reference system…
The transport and chemical reactions of solutes are modelled as a cellular automaton in which molecules of different species perform a random walk on a regular lattice and react according to a local probabilistic rule. The model describes…