Related papers: Temperature dependence study of water dynamics in …
We report an ab initio molecular dynamics study of fluid mercury at temperature 1750 K in the range of densities 7-13.5 g/cm$^3$. Along this isothermal line we performed an analysis of total charge fluctuations, which make evidence of…
Studies of the transport of wet water vapour are relevant for various areas of human activity, including the construction and production of building materials, mining, agriculture, environmental safety of technological processes, scientific…
Activity-driven glassy dynamics, while ubiquitous in collective cell migration, intracellular transport, dynamics in bacterial and ant colonies, etc., also extend the scope and extent of the as-yet mysterious physics of glass transition.…
Compacted expansive clays are often considered as a possible buffer material in high-level deep radioactive waste disposals. After the installation of waste canisters, the engineered clay barriers are subjected to thermo-hydro-mechanical…
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…
A two-dimensional fluid model is used to investigate the electron heating dynamics and the production of neutral species in a capacitively coupled radio-frequency micro atmospheric pressure helium plasma jet -- specifically the COST jet --…
The use of excessively long timesteps in dissipative particle dynamics simulations may produce simulation artifacts due to the generation of configurations which are not representative of the desired canonical ensemble. The configurational…
We investigate the hydrodynamic effects on the dynamics of critical concentration fluctuations in multicomponent fluid membranes. Two geometrical cases are considered; (i) confined membrane case and (ii) supported membrane case. We…
We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the liquid increases with pressure,…
Machine learning (ML) methods provide advanced means for understanding inherent patterns within large and complex datasets. Here, we employ the principal component analysis (PCA) and the diffusion map (DM) techniques to evaluate the glass…
The results of the molecular dynamics simulation of the radiation influence on the structure and thermophysical properties of water are presented. The changes in the radial distribution functions, momentum distribution function and the…
We perform molecular dynamics and Monte Carlo simulations of two-dimensional melting with dipole-dipole interactions. Both static and dynamic behaviors are examined. In the isotropic liquid phase, the bond orientational correlation length 6…
We investigate hydrodynamic noise in a dilute granular gas during the homogeneous cooling state, by means of a proper application of the Direct Simulation Monte Carlo (DSMC) algorithm. The DSMC includes a source of randomization which is…
A molecular dynamics simulation of SPC/E water confined in a Silica pore is presented. The pore has been constructed to reproduce the average properties of a pore of Vycor glass. Due to the confinement and to the presence of a strong…
Ice Ih has been studied by path-integral molecular dynamics simulations, using the effective q-TIP4P/F potential model for flexible water. This has allowed us to analyze finite-temperature quantum effects in this solid phase from 25 to 300…
We perform molecular dynamics simulations using the extended simple point charge SPC/E water model in order to investigate the dynamical behavior of supercooled-stretched water. We focus on the behavior of the translational diffusion…
We develop numerical methods for reaction-diffusion systems based on the equations of fluctuating hydrodynamics (FHD). While the FHD formulation is formally described by stochastic partial differential equations (SPDEs), it becomes similar…
To predict the mean temperature profiles in turbulent thermal convection, the thermal boundary layer (BL) equation including the effects of fluctuations has to be solved. In Shishkina et al., Phys. Rev. Lett. 114 (2015), the thermal BL…
We study the perturbations in the temperature (and density) distribution for 28 clusters selected from the CHEX-MATE sample to evaluate and characterize the level of inhomogeneities and the related dynamical state of the ICM. We use these…
We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes with different degrees of deformation at 300 K. We found that the number of hydrogen bonds that water forms depends on nanotube topology,…