화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.111, No.26, 5845-5850, 2007
Molecular dynamics investigation into the structural features and transport properties of C-60 in liquid argon
Molecular dynamics (MD) simulations were performed to investigate the structural features and transport properties of C-60 in liquid argon. The results reveal that an organized structure shell of liquid argon is formed close to the surface of a C-60 fullerene molecule, thereby changing the solid/liquid interfacial structure. Furthermore, the simulation indicates that the C(60-)liquid argon fluid becomes structurally more stable as the C-60 molecule volume fraction and the temperature increase. The viscosity of the fluid increases significantly as the C-60 molecule loading is increased, particularly at a lower temperature. The thermal conductivity enhancement of the fluid in the present simulations is anomalously an order of magnitude higher than the theoretical predictions from either the Maxwell or the Lu and Liu models, and is found to vary approximately linearly with the C-60 molecule volume fraction. The increased thermal conductivity is attributed to the nature of heat conduction in C-60 molecule suspensions and an organized structure at the solid/liquid interface.