AI Article Synopsis
- Quantum-chemical calculations and molecular dynamics simulations were conducted on ionic liquids containing the TOTO anion and alkali metal cations (Li, Na, K).
- The study found that complexation energies drop as the cation size increases from lithium to potassium, with lithium having the strongest interactions with the carboxylate oxygen atoms.
- Interactions between multiple metal ions and TOTO anions lead to cross-linking in the liquid's structure, and the anticorrelated movement of similarly charged ions reduces the liquid's conductivity, with the results aligning well with existing experimental data for Na-TOTO.
Article Abstract
Quantum-chemical calculations and classical molecular dynamics simulations with the Optimized Potentials for Liquid Simulations-All Atom (OPLS-AA) force field are presented for ionic liquids based on 2,5,8,11-tetraoxatridecan-13-oate anion (TOTO) and alkali cations (Li, Na, K). Complexation energies decrease with increasing cation radius from Li to K. Cation interactions with carboxylate oxygen atoms are preferred over complexation to ether oxygens. Cross-linking occurs in the structure of the liquid because of interactions of multiple metal ions with carboxylate oxygen atoms from multiple TOTO anions. Anticorrelated motion of ions of the same charge is an important factor decreasing conductivity of the liquid. Results of modeling agree with available experimental data for Na-TOTO.
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| http://dx.doi.org/10.1021/jp4070449 | DOI Listing |
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