Abstract
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 conductiv...
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