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Electrical conductivity of methylimidazolium hexafluorophosphate ionic liquid in the presence of colloidal silver nano particles with different sizes and temperatures
, Article Journal of Physical Chemistry C ; Volume 121, Issue 39 , 2017 ; 19327447 (ISSN) ; Kiani, S ; Sharif University of Technology
American Chemical Society
2017
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...
Effect of nitrogen doping on glass transition and electrical conductivity of [EMIM][PF6] ionic liquid encapsulated in a zigzag carbon nanotube
, Article Journal of Physical Chemistry C ; Volume 121, Issue 29 , 2017 , Pages 15493-15508 ; 19327447 (ISSN) ; Minofar, B ; Sharif University of Technology
Abstract
Molecular level understanding of the properties of ionic liquids inside nanopores is needed in order to use ionic liquids for many applications such as electrolytes for energy storage in electric double-layer capacitors and dye-sensitized solar cells for conversion of solar energy. In this study, classical molecular dynamics (MD) simulations have been performed to investigate the radial distribution, glass transition, ionic transfer number, and electrical conductivity of the ionic liquid 1-ethyl-3-methylimidazolium hexafluorophosphate [EMIM][PF6] ionic liquid encapsulated in carbon nanotube (CNT). The effect of nitrogen as a doping element in CNT on these properties of [EMIM][PF6] was also...