Wrobel, Piotr; Kubisiak, Piotr; Eilmes, Andrzej published the artcile< NaFSI and NaTFSI Solutions in Ether Solvents from Monoglyme to Poly(ethylene oxide)-A Molecular Dynamics Study>, Quality Control of 112-63-0, the main research area is NaFSI NaTFSI solution monoglyme polyethylene oxide MD simulation.
Classical mol. dynamics simulations have been performed for a series of electrolytes based on sodium bis(fluorosulfonyl)imide or sodium bis(trifluoromethylsulfonyl)imide salts and monoglyme, tetraglyme, and poly(ethylene oxide) as solvents. Structural properties have been assessed through the anal. of coordination numbers and binding patterns. Residence times for Na-O interactions have been used to investigate the stability of solvation shells. Diffusion coefficients of ions and elec. conductivity of the electrolytes have been estimated from mol. dynamics trajectories. Contributions to the total conductivity have been analyzed in order to investigate the role of ion-ion correlations. It has been found that the anion-cation interactions are more probable in the systems with NaTFSI salts. Accordingly, the degree of correlations between ion motions is larger in NaTFSI-based electrolytes.
Journal of Physical Chemistry B published new progress about Autocorrelation function (Na-O, Na-anion residence time). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Quality Control of 112-63-0.
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics