Starts 11 Jun 2019 11:00
Ends 11 Jun 2019 12:00
Central European Time
ICTP
Leonardo Building - Luigi Stasi Seminar Room
In this talk, structural features, thermal and hydration properties of the gold-fullerene nanocomposite investigated using molecular dynamics simulation technique will be presented. The gold-fullerene systems constituting alkane thiol capped gold nanoparticle and pristine fullerene in explicit water have been simulated and studied. The van der Waals interactions between the thiol capped gold nanoparticle and fullerene have facilitated the formation of gold-fullerene nanocomposite. The active terminal methyl (hydrophobic) and hydroxy (hydrophilic) groups have influenced the time of formation of self-assembly, stability, conformation and dynamics of the thiol chains, and specific heat capacity of the gold-fullerene nanocomposite. The variation observed in the structure, specific heat capacity and wetting behaviour of gold-fullerene nanocomposite with respect to the terminal functional groups suggests the possiblity of tuning the functions of gold-fullerene nanocomposite by changing the terminal functional groups.