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...

the overall aim of this study is to calculate some water properties in the single wall carbon naotubes (swcnt) and compare them to the bulk water properties to investigate the deviation of water properties inside the swcnt from those in the bulk. here some physical and transport properties of water molecules in the single wall carbon nanotube were reported by performing molecular dynamics (md) ...

molecular diffusion is one of the important contaminant transport mechanisms through soil and rocks. in this study the molecular diffusion coefficient of marl stone and sand stone from the urmia city landfill site was determined using the best fit method of the observed laboratory data and the predicted theoretical data. the marl stone and sand stone samples were tested under the conditions of ...

a two-dimensional single particle finite element model was used to examine the effects of particle fragmental pattern on the average molecular weights, polymerization rate and particle overheating in heterogeneous ziegler-natta olefin polymerization. a two-site catalyst kinetic mechanism was employed together with a dynamic two-dimensional molecular species in diffusion-reaction equation. the i...

the molecular sieves are selective adsorbents. they can adsorb some kind of molecules that are different in size or shape from the others. in separation of n-paraffins from iso-paraffins and aromatics, sa molecular sieve is the suitable adsorbent, and can adsorb n-paraffins to separate them from other hydrocarbons. in this paper equilibrium isotherms of n-cs, n-c6 and n-c7 from an inert solvent...

In this work, the thermal reaction of aluminum (Al) and nickel oxide (NiO) was investigated by molecular dynamics simulations. Some effective features of reaction such as reaction temperature, the reaction mechanism, and diffusion rate of oxygen into aluminum structure were studied. ReaxFF force field was performed to study the Al/NiO thermite reaction behavior at five different temperatures (5...

A two-dimensional single particle finite element model was used to examine the effects of particle fragmental pattern on the average molecular weights, polymerization rate and particle overheating in heterogeneous Ziegler-Natta olefin polymerization. A two-site catalyst kinetic mechanism was employed together with a dynamic two-dimensional molecular species in diffusion-reaction equation. The i...

in this work, the thermal reaction of aluminum (al) and nickel oxide (nio) was investigated by molecular dynamics simulations. some effective features of reaction such as reaction temperature, the reaction mechanism, and diffusion rate of oxygen into aluminum structure were studied. reaxff force field was performed to study the al/nio thermite reaction behavior at five different temperatures (5...

the transport properties of liquids and gases through polymeric materialsplay a very important role in some areas of industrial applications. in thisstudy, natural rubber (nr)/caco3 composites were prepared by melt mixingmethod. by equilibrium swelling test, the transport process of toluene in the prepared natural rubber composites was investigated. the diffusion and transport of toluene throug...