The present study involves a novel computational technique, regarding simultaneous use of the pseudo particle method, Poisson integral method and a special-purpose computer originally designed for molecular dynamics simulations (MDGRAPE-3). In the present calculations, the dynamics of two colliding vortex rings have been studied using the vortex method. The present acceleration technique allows...

Graphene sheets are combined of Honeycombs lattice carbon-carbon bonds which have high natural frequencies, high strength, and high conductivity. Due to important applications of the graphene sheets particularly at higher frequencies, the study of their dynamic behavior is important in this frequency range. From Molecular Dynamics (MD) point of view as the dimensions of graphene sheet incline, ...

studying the interaction of pharmaceutical ionic liquids with human serum albumin (hsa) can help investigating whether or not ionic liquid formation can enhance pharmacological profile of the discrete ingredients. in this respect, in the present work, the interactions of benzalkonium ibuprofenate, as a well-known active pharmaceutical ionic liquid, benzalkonium chloride, and also sodium ibuprof...

a novel computational fluid dynamics and molecular kinetic theory (cfd-mk) method was developed to simulate the impingement of a nanodroplet onto a solid surface. a numerical solution of the navier–stokes equation using a volume-of-fluid (vof) technique was used to model nanodroplet deformation. dynamic contact angle during droplet impact was obtained by molecular kinetic theory. this dynamic c...

in the current study, five different atomistic water models (awms) are implemented, in order to investigate the impact of awms treatment on the water velocity profile and density number. for this purpose, molecular dynamics simulation (mds) of poiseuille flow in a nano-channel is conducted. considered awms are spc/e, tip3p, tip4p, tip4pfq and tip5p. to assessment of the ability of each model in...

in hard disk drives (hdd), it is necessary to decrease the flying height (fh) between the head and the disk (currently, fh is around 3-5 nm) so as to increase recording densities. retaining the solid lubricant has become a difficult proposition owing to intermittent contact between the surfaces. ztmd and z are used as solid lubricant to lubricate these interfaces. in this paper, the behavior of...

based on the notion of micro-structure in linear elasticity presented by mindlin, a newextended continuum mechanics (ecm) formulation is derived which can be utilized to model thematerial behavior at atomic scale. an attempt has been made to present a formulation capable ofproducing the molecular dynamics (md) simulation results with less computational effort. to thisend, some new kinematical v...

htlv-1 and hiv-1 are two major causes for severe t-cell leukemia disease and acquired immune deficiency syndrome (aids). htlv-1 protease, a member of aspartic acid protease family, plays important roles in maturation during virus replication cycle. the impairment of these proteases results in uninfectious htlv-1virions.similar to hiv-1protease deliberate mutations that confer drug resistance on...