The internal structure of a molecule can be presented in terms of intra-molecular (i.e., inter atomic)and inter-molecular energies such as van der Waals, bond and bending, torsion, and inversion energy.In this study, changes in molecular energies of individual asphalt components are evaluated as afunction of physical aging factors. The factors for physical aging such as temperature and pressure...

atom transfer radical polymerization (atrp) of styrene was carried out at 105°c and a monte carlo simulation was employed to model the system. the variations of monomer conversion, the initiator concentration, average molecular weight, and molecular weight distribution were evaluated as the reaction proceeded. according to the results obtained, for similar reaction time, monomer conversion is h...

although carbon nanotubes (cnt) have been employed as reinforcements in nanocomposites, presence of nano scale defects such as stone-wales and vacancy defects in carbon nanotubes (cnt) weakens the mechanical properties of these materials. in this paper the effects of defects in cnts on nanocomposite elastic behavior are investigated using molecular dynamics. stiffness matrices of cnt and nanoco...

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 ...

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 molecular dynamic technique was used to simulate the nano-indentation test on the thin films of silver, titanium, aluminum and copper which were coated on the silicone substrate. the mechanical properties of the selected thin films were studied in terms of the temperature. the temperature was changed from 193 k to 793 k with an increment of 100 k. to investigate the effect of temperature on...

to investigate the interaction and adsorption of drug and carbon nanotube on human serum albumin, three anti-cancer drugs ([pd(phen)(r-gly)]no3, r = methyl, propyl and amyl) with different hydrophobic tails and anticancer activities were selected. these drugs have better anti-tumor activity and less side effects than that known cis-platinum drug. human serum albumin is also important for drug d...