Related Experiment Video
Updated: Jul 17, 2025
Assembly and Characterization of Polyelectrolyte Complex Micelles
Published on: March 2, 2020
Ion Solvation Cage Structure in Polymer Electrolytes Determined by Combining X-ray Scattering and Simulations
Chao Fang1,2, Saheli Chakraborty1,3, Yunhao Li1
1Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, United States of America.
Abstract:
Solvation structure plays a crucial role in determining ion transport in electrolytes. We combine wide-angle X-ray scattering (WAXS) and molecular dynamics (MD) simulation to identify the solvation cage structure in two polymer electrolytes, poly(pentyl malonate) (PPM) and poly(ethylene oxide) (PEO) mixed with lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) salt. As the salt concentration increases, the amorphous halo in the pure polymers is augmented by an additional peak at low scattering angles. The location of this peak and its height are, however, different in the two electrolytes. By decoupling the total intensity into species contributions and mapping scattering peaks to position-space molecular correlations, we elucidate distinct origins of the additional peak. In PPM, it arises from long-range charge-ordering between solvation cages and anions, while in PEO it is dominated by correlations between anions surrounding the same cage. TFSI- ions are present in the PPM solvation cage, but expelled from the PEO solvation cage.
More Related Videos
16:24Controlling the Size, Shape and Stability of Supramolecular Polymers in Water
Published on: August 2, 2012
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
Related Concept Videos
02:42Ionic Crystal Structures
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
02:05Entropy and Solvation
02:12Solvating Effects
02:54Molecular and Ionic Solids
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...