Molecular dynamics investigation of interaction energy between polystyrene/polyethelen and SWCNT, functionalized SWCNT and DWCNT

In this study, molecular dynamics simulations are performed to study the interaction energy between polymers (polystyrene and polyethelen) and SWNCT or DWCNT. Also, the effect of (-OH) and (-COOH) functionalizing SWCNT on interaction energy was investigated. The results showed that by increasing the temperature, the interaction energy between SWCNT and polymers increased. Also, Functionalizing SWCNT results in increasing interaction energy which was more obvious for polystyrene. It is shown that the interaction energy between DWCNT and polymer was better than SWCNT. It can be due to the van der Waals interactions between polymers and inner layer of DWCNT which results in better interfacial properties

کلیدواژه ها:

MD simulation ، Interaction energy ، Functionalization ، SWCNT-DWCNT/polymer nanocomposites