Related papers: A computer simulation study of ionic conductivity …
Electrophoretic (EP) mobility reversal is commonly observed for strongly charged macromolecules in multivalent salt solutions. This curious effect takes place, e.g., when a charged polymer, such as DNA, adsorbs excess counterions so that…
As an important property of porous membranes, the surface charge property determines many ionic behaviors of nanopores, such as ionic conductance and selectivity. Based on the dependence of electric double layers on bulk concentrations,…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…
We use 2H NMR stimulated-echo spectroscopy to measure two-time correlation functions characterizing the polymer segmental motion in polymer electrolytes PPO-LiClO4 near the glass transition temperature Tg. To investigate effects of the salt…
Poly-N-isopropylacrylamide (PNIPAM) is a thermoresponsive polymer, an essential building block of a large family of soft smart materials. In neat water it undergoes upon heating at $\approx$305K a phase transition from swollen to collapsed…
Nonlinear behavior of electro-osmosis in dilute non-adsorbing polymer solutions with low salinity is investigated with Brownian dynamics simulations and a kinetic theory. In the Brownian simulations, the hydrodynamic interaction between the…
Molecules with complex internal structure in time-dependent periodic potentials are studied by using short Rubinstein-Duke model polymers as an example. We extend our earlier work on transport in stochastically varying potentials to cover…
Using classical molecular dynamics simulations, we investigate the mobility of ions in [Bmim][TFSI], a typical room temperature ionic liquid. Analyzing the trajectories of individual cations and anions, we estimate the time that ions spend…
Distribution of loops in a one-dimensional random walk (RW), or, equivalently, neutral segments in a sequence of positive and negative charges is important for understanding the low energy states of randomly charged polymers. We investigate…
Polymer chains in colloid-polymer mixtures can be coarse-grained by replacing them with single soft particles interacting via effective polymer-polymer and polymer-colloid pair potentials. Here we describe in detail how Ornstein-Zernike…
We study the localisation of lattice polymer models near a permeable interface in two dimensions. Localisation can arise due to an interaction between the polymer and the interface, and can be altered by a preference for the bulk solvent on…
We propose a nonlinear random walk model to describe the dynamics of dense contaminant plumes in porous media. A coupling between concentration and velocity fields is found, so that transport displays non-Fickian features. The qualitative…
The dynamics of polymers in a random smooth flow is investigated in the framework of the Hookean dumbbell model. The analytical expression of the time-dependent probability density function of polymer elongation is derived explicitly for a…
Nonequilibrium electronic transport through a polymer chain is investigated by the scattering state operator method. The polymer chain is described by an electron-lattice coupling model and its two ends are connected with metal electrodes…
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 study the diffusion of a linear polymer in the presence of permeable membranes without excluded volume interactions, using scaling theory and Monte Carlo simulations. We find that the average time it takes for a chain with polymerization…
Solute transport in fluid-particle systems is a fundamental process in numerous scientific and engineering disciplines. The simulation of it necessitates the consideration of solid particles with intricate shapes and sizes. To address this…
A new type of instability - electrokinetic instability - and an unusual transition to chaotic motion near a charge-selective surface was studied by numerical integration of the Nernst-Planck-Poisson-Stokes system and a weakly nonlinear…
Accurate prediction of ionic conductivity is critical for the design of high-performance solid-state electrolytes in next-generation batteries. We benchmark molecular dynamics (MD) approaches for computing ionic conductivity in 21 lithium…
We report a numerical study of the diffusiophoresis of short polymers using non-equilibrium molecular dynamics simulations. More precisely, we consider polymer chains in a fluid containing a solute which has a concentration gradient, and…