Related papers: Molecular Dynamics on Diffusive Time Scales from t…
The kinetics of monoatomic steps in diffusion-controlled crystal growth and evaporation processes are investigated analytically using a Green's function approach. Integro-differential equations of motion for the steps are derived; and a…
We discuss a dynamical theory for nematic liquid crystals describing the stage of evolution in which the hydrodynamic fluid motion has already equilibrated and the subsequent evolution proceeds via diffusive motion of the orientational…
We provide a numerical study of the macroscopic model of [3] derived from an agent-based model for a system of particles interacting through a dynamical network of links. Assuming that the network remodelling process is very fast, the…
We have developed a novel multiscale computational scheme to describe coupled dynamics of light electromagnetic field with electrons and atoms in crystalline solids, where first-principles molecular dynamics based on time-dependent density…
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…
Using a generalized order parameter gradient expansion within density functional theory, we derive a phase-field-crystal model for liquid crystals composed by apolar particles in three spatial dimensions. Both the translational density and…
Molecular dynamics refers to the computer simulation of a material at the atomic level. An open problem in numerical analysis is to explain the apparent reliability of molecular dynamics simulations. The difficulty is that individual…
The motion of the three-phase contact line between two immiscible fluids and a solid surface arises in a variety of wetting phenomena and technological applications. One challenge in continuum theory is the effective representation of…
A model of multicellular systems with several types of cells is developed from the phase field model. The model is presented as a set of partial differential equations of the field variables, each of which expresses the shape of one cell.…
A phase-field crystal model based on the density-field approach incorporating high-order interparticle direct correlations is developed to study vapor-liquid-solid coexistence and transitions within a single continuum description.…
We use molecular dynamic to simulate the directional growth of binary mixtures. our results compare very well with analitical and experimental results. This opens up the possibility to probe growth situations which are difficult to reach…
One key issue in the probability density function (PDF) approach for disperse two-phase turbulent flows is to close the diffusion term in the phase space. This study aimed to derive a kinetic equation for particle dispersion in turbulent…
Time-dependent correlation functions of (unstable) particles undergoing biased or unbiased diffusion, coagulation and annihilation are calculated. This is achieved by similarity transformations between different stochastic models and…
The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing an important role in areas such as climate change and the production of drugs. As the early stages of nucleation involve exceedingly small time and…
In this paper, two approaches for modeling three-component fluid flows using diffusive interface method are discussed. Thermodynamic consistency of the proposed models is preserved when using an energetic variational framework to derive the…
We investigate the connections between microscopic chaos, defined on a dynamical level and arising from collisions between molecules, and diffusion, characterized by a mean square displacement proportional to the time. We use a number of…
How condensed-matter simulations depend on the number of molecules being simulated ($N$) is sometimes itself a valuable piece of information. Liquid crystals provide a case in point. Light scattering and $2d$-IR experiments on…
We describe recent developments in the hybrid atomistic/continuum modelling of dense fluids. We discuss the general implementation of mass, momentum and energy transfers between a region described by molecular dynamics and the neighbouring…
We present a derivation of a recently proposed theory for the time dependence of density fluctuations in stationary states of strongly interacting, athermal, self-propelled particles. The derivation consists of two steps. First, we start…
Coarse-graining of fully atomistic molecular dynamics simulations is a long-standing goal in order to allow the description of processes occurring on biologically relevant timescales. For example, the prediction of pathways, rates and…