Extensive urbanization has greatly raised the demand for cleaner coal- and petroleum-derived fuels. Mainly composed of methane, natural gas represents a promising alternative for this purpose, making its storage a significant topic. In the present research, deposition of methane molecules in C60 fullerene was investigated through a combined approach wherein density functional based tight bindin...

Serum Albumin is the most aboundant protein in blood plasma. Its two major roles aremaintaining osmotic pressure and depositing and transporting compounds. In this paper,Albumin-methanol solution simulation is carried out by three techniques including MonteCarlo (MC), Molecular Dynamic (MD) and Langevin Dynamic (LD) simulations. Byinvestigating energy changes by time and temperature (between 27...

In this paper, the stability characteristics of single-walled carbon nanotubes (SWCNTs) under the action of axial load are investigated. To this end, a nonlocal Flügge shell model is developed to accommodate the small length scale effects. The analytical Rayleigh-Ritz method with beam functions is applied to the variational statement derived from the Flügge-type buckling equations. Molecular dy...

We present preliminary results from large scale molecular dynamics (MD) simulations of homogenous vapor to liquid nucleation. The simulations contain between one and eight billion LennardJones atoms and were run for up to 56 million time-steps. The large particle numbers (over 104 times larger than previous simulations, see e.g. [2]) have several advantages: i) Resolving and quantifying nucleat...

One of the ingredients in Granular Dynamics (or DEM) is a description of interparticle forces. In this paper the effect of surface roughness on Hamaker and liquid bridge interactions is investigated. Three different models are used (excluded volume, stochastic roughness and explicit asperities). In general, the latter two give similar results. Roughness decreases interactions up to several orde...

A parallel algorithm is presented that allows efficient Langevin–dynamics simulations of single macromolecular coils which are the typical structure of synthetic polymers in solution and in bulk. Contrary to the usual spatial decomposition algorithms, we map the one–dimensional topology of the chain molecule on the parallel computer. Only short–range interactions between atoms are considered. T...

In this paper, the stability characteristics of single-walled carbon nanotubes (SWCNTs) under the action of axial load are investigated. To this end, a nonlocal Flügge shell model is developed to accommodate the small length scale effects. The analytical Rayleigh-Ritz method with beam functions is applied to the variational statement derived from the Flügge-type buckling equations. Molecular dy...