Electrical Conductivity of Methylimidazolium Hexafluorophosphate Ionic Liquid in the Presence of Colloidal Silver Nano Particles with Different Sizes and Temperatures

摘要

Colloidal nanoparticle could be used for recognition location of tumors and cancer tissue. A simulation of molecular dynamic for colloidal silver nanoparticles (Ag NPs) based on density functional theory (DFT) potential parametrization with different sizes in 1-ethyl-3-methylimidazolium hexafluorophosphate [EMim] [PF6] ionic liquid was performed. Then, using Green Kubo formalism, diffusion coefficient for Ag NPs in IL and in the gas phase was calculated. We also calculated diffusion coefficients of anions and cations for pure IL and IL in the presence of different sizes of Ag NPs at different temperatures. The findings showed that the diffusion coefficient of anions and cations increases in proportion with temperature and the sizes of colloidal Ag NPs. Next, cationic transference number for pure IL and IL in the presence of Ag NPs, electrical conductivity of pure IL, and IL with different sizes of Ag NPs were calculated and compared. After that, the calculated diffusion coefficient and electrical conductivity for pure IL were compared to that of other simulation and experiment; they accorded well. Anions and cations diffusion coefficient and electrical conductivity of IL are more for colloidal Ag NPs than those of pure IL. Electrical conductivity caused by ions of IL in the presence of colloidal Ag NPs went up as the temperature and size increased. The results of simulated molecular dynamic show that the electrical conductivity mechanism for IL in the presence of colloidal Ag NPs with temperature and size of colloidal Ag NPs increases by the diffusion mechanism.