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...

Novel technological applications often involve fluid flows in the Knudsen regime in which the mean free path is comparable to the system size. We use molecular dynamics simulations to study the transition between the dilute gas and the dense fluid regimes as the fluid density is increased.

Coating carbon nanotubes (CNTs) with peptides can solubilize the nanotubes in water solvent. To explore the utilization of CNTs in solvent and the affinities of CNTs for different peptides, binding free energies of peptides to single-walled carbon nanotubes (SWCNTs) are calculated and analyzed....

Using a simplified model of a dissipative discrete-particle fluid we study the formation of surface waves under vertical vibration. The only dissipative forces included in this two-dimensional molecular dynamics simulation act normally to the line of contact during collisions; transverse...

Spinodal decomposition in a three-dimensional Lennard–Jones system with one million particles is studied via molecular dynamics simulations. The interfacial width in the system is about 40 times smaller than the linear system dimension, i.e., the system size therefore is comparable to recent...

Three-dimensional ruptures in both thin films on plates and free thin films have been studied, using molecular dynamics simulations. The rupture process simulated in this work is divided into two stages. They are the stage from the initial equilibrium state to the occurrence of the rupture and...