Related papers: Understanding correlation effects for ion conducti…
The lithium transport mechanism in ternary polymer electrolytes, consisting of PEO/LiTFSI and various fractions of the ionic liquid N-methyl-N-propylpyrrolidinium bis(trifluoromethane)sulfonimide, are investigated by means of MD…
The decay of correlations in ionic fluids is a classical problem in soft matter physics that underpins applications ranging from controlling colloidal self-assembly to batteries and supercapacitors. The conventional wisdom, based on…
We study the electrophoretic flow of suspensions of charged colloids with a mesoscopic method that allows to model generic experimental conditions. We show that for highly charged colloids their electrophoretic mobility increases…
Dissolved ions can alter the local permittivity of water, nevertheless most theories and simulations ignore this fact. We present a novel algorithm for treating spatial and temporal variations in the permittivity and use it to measure the…
In this study, we examine the interactions of low- to intermediate-energy electrons (0$-$45 eV) with carbonyl sulfide (OCS). These collisions lead to the formation of several anionic fragments, including C$^-$, O$^-$, S$^-$, and SO$^-$.…
Solid polymer electrolytes (SPE) have the potential to increase both the energy density and stability of lithium-based batteries, but low Li-ion conductivity remains a barrier to technological viability. SPEs are designed to maximize Li-ion…
We present the results from an extensive atomistic molecular dynamics simulation study of poly(ethylene oxide) (PEO) doped with various amounts of lithium-bis(trifluoromethane)sulfonimide (LiTFSI) salt under the influence of external…
Recent experimental advances in nanofluidics have allowed to explore ion transport across molecular-scale pores, in particular for iontronic applications. Two dimensional nanochannels -- in which a single molecular layer of electrolyte is…
Molecular dynamics simulation and recent theory are used to examine density correlations in semidilute solutions of highly charged, intrinsically flexible and hydrophilic polyelectrolytes in low salt. Quantitative comparison with no…
A self-consistent theory of bulk electrolytes incorporating electrostatic and hard-core interactions on an equal level is applied to the two-dimensional Coulomb liquid with finite ion size. The ionic pair distributions, the structure…
The standard model of enhanced ionic conductivities in solid electrolyte heterostructures follows from a continuum mean-field description of defect distributions that makes no reference to crystalline structure. To examine ionic transport…
The Poisson-Boltzmann (PB) theory is widely used to depict ionic systems. As a mean-field theory, the PB theory neglects the correlation effect in the ionic atmosphere and leads to deviations from experimental results as the concentration…
Approximate scattering functions for polydisperse ionic colloidal fluids are obtained by a corresponding states approach. This assumes that all pair correlation functions $g_{\alpha \beta}(r)$ of a polydisperse fluid are conformal to those…
In this study, we propose a theoretical framework to investigate the interactions between flexible polymer chains, specifically polyelectrolytes (PEs). By calculating the system's free energy while considering position-dependent mutual…
Intending to solve the decade old problem of solar opacity, we report substantial photoabsorption uncertainty due to the effect of ion-ion correlations. By performing detailed opacity calculations of the solar mixture, we find that taking…
A simplified model for a collective dynamics in ionic melts is proposed for the description of optic-like excitations. Within a polarization model of ionic melt the analytical expressions for optic and relaxation dipole modes are obtained.…
The associative interaction, such as hydrogen bonding, can bring about versatile functionalities to polymer systems, which has been investigated by tremendous researches, but the fundamental understanding on association process is still…
Recent molecular simulation and integral equation results alkali-halide ion pair potentials-of-mean-force in water are discussed. Dielectric model calculations are implemented to check that these models produce that characteristic structure…
Enhancing the ion conduction in solid electrolytes is critically important for the development of high-performance all-solid-state lithium-ion batteries (LIBs). Lithium thiophosphates are among the most promising solid electrolytes, as they…
Solid-ion conductors (SICs) comprising non-ionic plastic crystals and lithium salts often require compositing with polymers to render them processable for use in solid-state lithium-metal batteries. Here, we show that polymer-doped plastic…