Related papers: Insights into Polymer Electrolyte Stability and Re…
A new quantitative theory for polyelectrolytes in salt free dilute solutions is developed. Depending on the electrostatic interaction strength, polyelectrolytes in solutions can undergo strong stretching (with polyelectrolyte dimension…
The study continues the previous development [MATCH, 72 (2014) 39-73] of the perturbative approach to relative stabilities of pi-electron systems of conjugated hydrocarbons modeled as sets of weakly-interacting initially-double (C=C) bonds.…
Achieving stable lithium metal anodes requires control over the solid-electrolyte interphase (SEI) and desolvation kinetics. Here, we develop a unified theoretical framework integrating ion transport, desolvation, charge transfer, and SEI…
Polymeric ionic liquids are emerging polyelectrolyte materials for modern electrochemical applications. In this paper, we propose a self-consistent field theory of the polymeric ionic liquid on a charged conductive electrode. Taking into…
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…
Three solid solutions of [CH$_3$NH$_3$]Co$_x$Ni$_{1-x}$(HCOO)$_3$, with $x$ = 0.25 (1), 0.50 (2) and 0.75 (3), were synthesized and their nuclear structures and magnetic properties were characterized using single crystal neutron diffraction…
We present numerical studies of the transport dynamics of a charged soliton in conjugated polymers under the influence of an external time-dependent electric field. All relevant electron-phonon and electron-electron interactions are nearly…
Structural transitions and the melting behavior of crystalline poly(ethylene oxide),(CH2-CH2-O)n, (PEO) has been investigated using fully atomistic, constant pressure-constant temperature (NPT) molecular dynamics (MD) simulations. Melting…
We consider a directed random walk model of a random heterogeneous polymer in the proximity of an interface separating two selective solvents. This model exhibits a localization/delocalization transition. A positive value of the free energy…
We call {\it monomer} a B-DNA base-pair and examine, analytically and numerically, electron or hole oscillations in monomer- and dimer-polymers, i.e., periodic sequences with repetition unit made of one or two monomers. We employ a…
The solid-state electrolyte is critical for achieving next-generation high energy density and high-safety batteries. Solid polymer electrolytes (SPEs) possess great potential for commercial application owing to their compatibility with the…
Solid-state lithium batteries have attracted considerable attention due to their potential to provide improved safety and higher energy density compared with conventional liquid electrolyte batteries. However, the stability of the interface…
All-solid-state batteries hold great promise for electric vehicle applications due to their enhanced safety and higher energy density. However, further performance optimization requires a deeper understanding of their degradation…
We present high-quality reference data for two fundamentally important groups of molecular properties related to a compound's utility as a lithium battery electrolyte. The first property is energy changes associated with charge excitations…
We apply extensive Molecular Dynamics simulations and analytical considerations in order to study the conformations and the effective interactions between weakly charged, flexible polyelectrolyte chains in salt-free conditions. We focus on…
Present paper reports, the structural, microstructural, electrical, dielectric properties and ion dynamics of a sodium based solid polymer electrolyte films comprising of PEO8-NaPF6+ x wt. % SN. The structural and surface morphology…
In Li-ion batteries the electrochemical potential drives the redox reactions occurring at the interface between electrolyte and storage material, typically active particles for porous electrodes, allowing Li ions intercalation/extraction…
We adapt the Edwards-Muthukumar theoretical framework for a single polymer chain to investigate the interplay between proton binding and counterion condensation for poly-acids. We find that changes to pH enable non-monotonic transitions…
The formation of inter-polyelectrolyte complexes from the association of oppositely charged polymers in an electrolyte is studied. The charged polymers are linear oppositely charged polyelectrolytes, with possibly a neutral block. This…
Polymer additives [like polyethylene oxide (PEO)] are widely used for smooth electrode deposition in aqueous zinc and a number of other battery systems currently investigated for energy storage applications. However, the precise mechanism…