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Free energy, configurational and nonextensivity of Tsallis entropy with the size and temperature in colloidal silver nanoparticles in [EMim][PF6] ionic liquid
, Article Journal of Molecular Liquids ; Volume 249 , 2018 , Pages 1012-1019 ; 01677322 (ISSN) ; Taherkhani, F ; Sharif University of Technology
Elsevier B.V
2018
Abstract
Molecular dynamic simulation was performed to calculate the configurational entropy and the free energy for colloidal silver nanoparticles (Ag NPs) in 1-Ethyl-3-methylimidazolium Hexafluorophosphate [EMim][PF6] ionic liquid (IL). Furthermore, the density functional theory (DFT) was used to get the potential interaction between the metal surface and ion in IL. The effect of size and temperature on the configurational entropy and the free energy of colloidal Ag NPs were investigated. Then, it was compared with the gas phase. The Tsallis nonextensivity of entropy was investigated for different sizes of colloidal Ag NPs and it was shown that sub-extensivity of entropy occurs for colloidal Ag...