Related papers: A mesoscopic model for the effective electrical co…
The pressure and temperature dependency of the electrical conductivity of poly(vinyl alcohol)/poly(vinyl pyrrolidone) (1/1, w/w) and poly(vinyl alcohol) and composites with dispersed nano-graphene platelets were studied. Above the critical…
High-concentration aqueous electrolytes have shown promise as candidates for a safer, lower-cost battery system. Ionic conductivity is a key property required in high performing electrolytes; the Advanced Electrolyte Model (AEM) has…
Structural and thermodynamic consistency of coarse-graining models across multiple length scales is essential for the predictive role of multi-scale modeling and molecular dynamic simulations that use mesoscale descriptions. Our approach is…
We introduce a class of models of semiflexible polymers. The latter are characterized by a strong rigidity, the correlation length associated to the gradient-gradient correlations, called the persistence length, being of the same order as…
We investigate the stationary nonequilibrium states of a quasi one-dimensional system of heavy particles whose interaction is mediated by purely elastic collisions with light particles, in contact at the boundary with two heat baths with…
We investigate the phenomenon of multilayer formation via layer-by-layer deposition of alternating charge polyelectrolytes. Using mean-field theory, we find that a strong short-range attraction between the two types of polymer chains is…
We analyze static properties of a strongly confined semiflexible polymer, i.e. either trapped in a closed space or compressed by external forces, in an athermal solvent. Like a flexible polymer case, we can resort to an analogy with the…
We develop a first-principle equation of state of salt-free polyelectrolyte solution in the limit of infinitely long flexible polymer chains in the framework of a field-theoretical formalism beyond the linear Debye-Hueckel theory and…
We present LayerPCM, an extension of the polarizable-continuum model coupled to real-time time-dependent density-functional theory for an efficient and accurate description of the electrostatic interactions between molecules and…
Cyclic voltammetry (CV) is a powerful technique for characterizing electrochemical properties of electrochemical devices. During charging-discharging cycles, thermal effect has profound impact on its performance, but existing theoretical…
The approach to calculating the effective dielectric and magnetic response in bounded composite materials is developed. The method is essentially based on the renormalisation of the dielectric matrix parameters to account for the surface…
We investigate the statistical mechanics of an inhomogeneous Coulomb fluid composed of charged particles with static polarizability. We derive the weak- and the strong-coupling approximations and evaluate the partition function in a planar…
The modification of the boundary condition for polyelectrolyte adsorption on charged surface with short-ranged interaction is investigated under two regimes. For weakly charged Gaussian polymer in which the short-ranged attraction…
The possibility of an inhomogeneous charge density wave phase is investigated in a system of two coupled electron and hole monolayers separated by a hexagonal boron nitride insulating layer. The charge density wave state is induced through…
We report dynamic and coagulation properties of a dispersion of polyelectrolyte multilayer microcapsules filled with solutions of a strong polyelectrolyte. The capsule self-diffusion coefficient in the vicinity of the wall is measured using…
We have studied properties of quantum charge fluids interacting with random impurities or heavy polarons using a microscopic Hamiltonian with the full many-body Coulomb interaction with the use of variational many-body formalism. At zero…
Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. The Coulomb interactions are emulated by harmonic repulsive forces, the force constants being…
A qualitative model describing the "anomalous" features of the conductivity of polymer nanocomposites, in particular, switching to the conducting state in relatively thick (tens of microns or more) of flexible PVC films is considered. In…
We analyze the structural behavior of a single polymer chain grafted to an attractive, flexible surface. Our model is composed of a coarse-grained bead-and-spring polymer and a tethered membrane. By means of extensive parallel tempering…
Ionic electro-active polymer (Nafion for example) can be used as sensor or actuator. To this end, a thin film of the water-saturated material is sandwiched between two electrodes. Water saturation causes a quasi-complete dissociation of the…