Electro-osmotic flow of an aqueous solution of NaCl has been studied using the molecular dynamics simulation. The main objective of this work is to investigate the effects of the electric field and temperature on the flow properties considering the role of the stern layer. By increasing any of...

In the present paper, we review the consistent definition of macroscopic total energy in classical fluid mechanics, as a function of the microscopic canonical Hamiltonian field, based on a Lennard-Jones model with some spatially varying external field. The macroscopic total energy (sum of...

Statistical fluctuations of a system about its equilibrium state, monitored in a molecular dynamics simulation, are an effective means of computing the thermodynamic and kinetic properties of interfaces in metals and alloys. In this work, three applications of fluctuation analyses are reviewed....

Wetting and drying of a rigid substrate by a Lennard–Jones fluid in molecular dynamics simulations is reported. The size of the substrate particles, being smaller than the fluid particles in former simulations, is now taken to be equal to, respectively, larger than, that of the fluid...

We study phase transitions of two-dimensional Lennard-Jones drops. A wide excitation energy range is studied, which encompasses the solid-like to liquid-like phase transition, the weakly evaporating liquid drop and multifragmentation. We are able to calculate the caloric curve for the whole...

The segmental motion and the reorientation of a model polymeric glassformer is investigated by molecular-dynamics simulations under isobaric conditions. At lower temperatures and short times cage effects are apparent. At longer times the segmental anomalous diffusion and the reorientation of the...

Microcanonical equations for some of the most usual thermodynamic properties of a system, suitable for molecular dynamics simulations, are derived from the Tsallis entropy functional using both the usual definition of temperature as a derivative of entropy and a modified physical one introduced...

This paper presents molecular dynamics (MD) simulations of DNA oligonucleotide and water molecules translocating through carbon nanotube (CNT) channels. Induced pressure difference is applied to the system by pushing a layer of water molecules towards the flow direction to drive the...

Mutual diffusion in condensed phases is a theoretically and practically important subject of active research. One of the most rigorous and theoretically advanced approaches to the problem is a recently developed approach based on the concept of penetration lengths (Physica A 320 (2003) 211; Physica...

Using molecular dynamics simulations and integral equations wee investigate the structure, the thermodynamics, and the dynamics of a system of particles interacting through a continuous core-softened ramp-like interparticle potential. We found density, dynamic and structural anomalies similar to...