Related papers: Molecular dynamics simulations of ultrathin water …
We have investigated temperature trends of the microscopic structure of the SPC/E and TIP4P-Ew water models in terms of the pair distribution functions, coordination numbers, the average number of hydrogen bonds, the distribution of bonding…
Event-driven molecular dynamics simulations are carried out on two rigid body systems which differ in the symmetry of their molecular mass distributions. First, simulations of methane in which the molecules interact via discontinuous…
Glass-like materials are nonequilibrium systems where the relaxation time may exceed reasonable time scales of observations. In the present paper a dynamic percolation model is introduced in order to explain the principal properties of…
Over times shorter than that required for relaxation of enthalpy, a liquid can exhibit striking heterogeneities. The picture of these heterogeneities is complex with transient patches of rigidity, irregular yet persistent, intersected by…
Using molecular dynamics simulations and integral equations (Rogers-Young, Percus-Yevick and hypernetted chain closures) we investigate the thermodynamic of particles interacting with continuous core-softened intermolecular potential.…
Thin film dynamics and associated instability mechanisms have triggered a wide range of scientific innovations, as attributed to their abilities of creating fascinating patterns over small scales. Here, we demonstrate a new thin film…
Thin films of diblock copolymer subject to gravitational field are simulated by means of a cell dynamical system model. The difference in density of the two sides of the molecule and the presence of the field causes the formation of…
The confinement of an ionic liquid between charged solid surfaces is treated using an exactly solvable 1D Coulomb gas model. The theory highlights the importance of two dimensionless parameters: the fugacity of the ionic liquid, and the…
Soft colloids allow to explore high density states well beyond random close packing. An important open question is whether softness controls the dynamics under these dense conditions. While experimental works reported conflicting results,…
We use molecular dynamics simulations to study the dynamics of Janus particles, micro- or nanoparticles which are not spherically symmetric, in the uniform flow of a simple liquid. In particular we consider spheres with an asymmetry in the…
Motivated by problems arising in tear film dynamics, we present a model for the extensional flow of thin sheets of nematic liquid crystal. The rod-like molecules of these substances impart an elastic contribution to its response. We rescale…
Mirroring their role in electrical and optical physics, two-dimensional crystals are emerging as novel platforms for fluid separations and water desalination, which are hydrodynamic processes that occur in nanoscale environments. For…
Performing molecular dynamics simulations, we investigate the enormous slowdowns of water dynamics when approaching a glass transition or a solid interface. We show that both effects can be described on common grounds within a theoretical…
A molecular theory of liquid water is identified and studied on the basis of computer simulation of the TIP3P model of liquid water. This theory would be exact for models of liquid water in which the intermolecular interactions vanish…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
Out-of-equilibrium systems, inherently complex and challenging to understand, are prevalent across various disciplines, including physics where they arise in contexts such as fluid dynamics. In particular, critical out-of-equilibrium…
We consider the dynamic wetting and dewetting processes of films and droplets of complex liquids on planar surfaces, focusing on the case of colloidal suspensions, where the particle interactions can be sufficiently attractive to cause…
The effect of rigid surfaces on the dynamics of thin liquid films which are amenable to the lubrication approximation is considered. It is shown that the Helfrich energy of the layer gives rise to additional terms in the time-evolution…
We report the combined results of molecular dynamics simulations and theoretical calculations concerning various dynamical arrest transitions in a model system representing a dipolar fluid, namely, N (softcore) rigid spheres interacting…
Hydrodynamic slippage plays a crucial role in the flow dynamics of thin polymer films, as recently shown by the analysis of the profiles of liquid fronts. For long-chained polymer films it was reported that a deviation from a symmetric…