Related papers: The Driving Force for the Complexation of Charged …
Polymer electrolytes are promising candidates for the next generation lithium-ion battery technology. Large scale screening of polymer electrolytes is hindered by the significant cost of molecular dynamics (MD) simulation in amorphous…
We provide numerical evidence that hydrodynamic interactions are screened for charged polymers in salt solution on time scales below the Zimm time. At very short times, a crossover to hydrodynamic behavior is observed. Our conclusions are…
The formation of complexes between like-charged polyelectrolytes challenges conventional electrostatic intuition and highlights the central role of ions in mediating macromolecular organization. Here, we investigate the salt-dependent…
We theoretically study the reentrant condensation of a polyelectrolyte in the presence of an oppositely-charged surfactant,a phenomenon whose phase-transition mechanism remains under discussion. We focus on the adsorption and attraction…
The hydrophobic effect is the dominant force which drives a protein towards its native state, but its physics has not been thoroughly understood yet. We introduce an exactly solvable model of the solvation of non-polar molecules in water,…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
The dynamics of excitons in disordered molecular solids is studied theoretically, taking into account migration between different sites, recombination, and dissociation into free charge carriers in the presence of an electric field. The…
In this paper we present a computer simulation study of ionic conductivity in solid polymeric electrolytes. The multiphase nature of the material is taken into account. The polymer is represented by a regular lattice whose sites represent…
When two macromolecules come very near in a fluid, the surrounding molecules, having finite volume, are less likely to get in between. This leads to a pressure difference manifesting as an entropic attraction, called depletion force. Here…
The charge transfer and polarization effects are important components in the molecular mechanism description of bio-molecules. Classical force field with fixed point charge cannot take into the account of the non-negligible correlation…
We generalize the concept of charge regulation of ionic solutions, and apply it to complex fluids with mobile macro-ions having internal non-electrostatic degrees of freedom. The suggested framework provides a convenient tool for…
Monte Carlo simulations are used to study the conformational properties of a folded semiflexible polymer confined to a long channel. We measure the variation in the conformational free energy with respect to the end-to-end distance of the…
Identifying overpotential components of electrochemical systems enables quantitative analysis of polarization contributions of kinetic processes under practical operating conditions. However, the inherently coupled kinetic processes lead to…
In the Israel-Stewart's theory of second order hydrodynamics, we have simulated $\sqrt{s}$=2.76 TeV Pb+Pb collisions. ALICE data for the centrality dependence of charged particles multiplicity, $p_T$ spectra in 0-5% collisions, centrality…
We present results from extensive molecular dynamics simulations of collapse transitions of hydrophobic polymers in explicit water focused on understanding effects of lengthscale of the hydrophobic surface and of attractive interactions on…
Abstract polymer models are systems of weighted objects, called polymers, equipped with an incompatibility relation. An important quantity associated with such models is the partition function, which is the weighted sum over all sets of…
Generation of mechanical force regulated by external electric field is studied both theoretically and by molecular dynamics (MD) simulations. The force arises in deformable bodies linked to the free end of a grafted polyelectrolyte chain…
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…
The addition of filler particles to polymer electrolytes is known to increment their ionic conductivity (IC). A detailed understanding of how the interactions between the constituent materials are responsible for the enhancement, remains to…
Polymers confined to a narrow channel are subject to strong entropic forces that tend to drive the molecules apart. In this study, we use Monte Carlo computer simulations to study the segregation behavior of two flexible hard-sphere…