molecular dynamics simulation has been performed to analyze the effect of the presence of gold nanoparticle on dynamics of kob-anderson binary lennard-jones (blj) mixture upon supercooling within the framework of the mode coupling theory of the dynamic glass transition. the presence of gold nanoparticle has a direct effect on the liquid structure and causes the peaks of the radial distribution ...

in present study, molecular dynamics simulation of cadmium (ii), lead (ii) and copper (ii) removal from aqueous electrolyte solutions using the ion-exchange process with the zeolite particles was done. the results showed that, most of the particles had the highest affinity of ion exchanging with lead (ii) and the lowest affinity with copper (ii). the calculated mean ion-exchange ratios showed t...

in this research, we have studied the structural propenies of water. methanol and ethanol surrounding snidewalledcarbon nanotube (swcnt) and mixed of them either and we have investigated the solvent effects onthe relative energies and dipole moment values by ming molecular dynamics simulation. we used differentforce field it, deterrnaned energy and other type of geometrical parameters, on the p...

according to recent achievements in nano technology we can see its effects in different engineering fields. in nano manufacture process the first essential step is modeling coordinately in order to make it available different software are developing for this propose.  in this paper nano modeling for two papers is developed first understanding structure in nano and micro size and second simulati...

in this work, a molecular dynamics simulation of the transport of water - methanol mixture through the single wall carbon nanotube (swcnt) is reported. methanol and water are selected as fluid molecules since water represents a strongly polar molecule while methanol is as an intermediate between polar and strongly polar molecules. some physical properties of the methanol-water mixture such as r...

based on the fact the manipulation of fine nanoclusters calls for more precise modeling, the aim of this paper is to conduct an atomistic investigation for interaction analysis of particle-substrate system for pushing and positioning purposes. in the present research, 2d molecular dynamics simulations have been used to investigate such behaviors. performing the planar simulations can provide a ...

medicinal chemistry depends on many other disciplines ranging from organic chemistry andpharmacology to computational chemistry. typically medicinal chemists use the moststraightforward ways to prepare compounds. the validation of any design project comes from thebiological testing.studies of the binding site of vinblastine by a single cross—linking experiment identified it asbeing between resi...

molecular dynamics simulation has been performed to analyze the effect of the presence of gold nanoparticle on dynamics of kob-anderson binary lennard-jones (blj) mixture upon supercooling within the framework of the mode coupling theory of the dynamic glass transition. the presence of gold nanoparticle has a direct effect on the liquid structure and causes the peaks of the radial distribution ...

the interaction between proteins and membranes has an important role in biological pro-cesses.we have calculated energies of interaction between melittin and dmpc bilayer in differenttemperatures. we have used the charmm software for md simulation under the canonical (n,v, e) ensemble at different temperatures. the computations have shown that water moleculeshave more penetration into the bilay...