Molecular dynamic simulation of the [N(C<sub>4</sub>H<sub>9</sub>)<sub>4</sub>]BF<sub>4</sub> / (110) α-Al<sub>2</sub>O<sub>3</sub> interface
نویسندگان
چکیده
The structure and transport properties of the pure salt [N4]BF4 this located in contact with (110) surface a-Al2O3 were studied using a MD computer simulation order to reveal effect salt/oxide interface on salt. radial distribution functions ions their mean square displacements analyzed as function temperature during cooling It was found that all cases anions are more mobile than cations. molten phase tends crystallize at 420 K which is close experimental melting point. [N4]BF4/(110)Al2O3 exhibits high values anion self-diffusion coefficients higher by 1.2–2 orders magnitude This likely be caused formation layered atomic within characteristic thickness 5 nm. Despite structuring, amorphous, no crystallization-related observed. results simulations agree conductivity enhancement observed previously [N4]BF4-Al2O3 nanocomposites.
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ژورنال
عنوان ژورنال: Chimica techno acta
سال: 2023
ISSN: ['2411-1414', '2409-5613']
DOI: https://doi.org/10.15826/chimtech.2023.10.3.08