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- Title
Molecular Dynamics Simulation of Structural Features and Ionic Mobility of [N(C<sub>n</sub>H<sub>2n+1</sub>)<sub>4</sub>]BF<sub>4</sub> Organic Salts (n = 2, 4).
- Authors
Gainutdinov, I. I.; Uvarov, N. F.; Dong, M.
- Abstract
Organic salts tetrabutylammonium borofluorate and tetraethylammonium borofluorate are simulated by molecular dynamics as pure forms and as part of a composite with α-Al2O3 limited by the (110) plane. The obtained characteristic freezing points and structural change points agree with experimental data. In the composite, the amorphous organic salt transforms into a partially ordered state with a layered structure formed by contact interactions between the oxide and the salt.
- Subjects
STRUCTURAL dynamics; IONIC mobility; NITROGEN in soils; MOLECULAR dynamics; FREEZING points; SALT; SALTS
- Publication
Journal of Structural Chemistry, 2023, Vol 64, Issue 11, p2148
- ISSN
0022-4766
- Publication type
Article
- DOI
10.1134/S0022476623110124