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Diffusion constants D_{R} and D_{L} of ring and linear polymers of the same molecular weight in a good solvent, respectively, have been evaluated through the Brownian dynamics with hydrodynamic interaction. The ratio $C=D_{R}/D_{L}$, which…
The theory of the dynamics of polymers in solution is developed coming from the hydrodynamic theory of the Brownian motion (BM) and the Rouse-Zimm (RZ) model. It is shown that the time correlation functions describing the polymer motion…
The electrophoretic behaviour of flexible polyelectrolyte chains ranging from single monomers up to long fragments of hundred repeat units is studied by a mesoscopic simulation approach. Abstracting from the atomistic details of the…
Traditional approaches to identify ion-transport pathways often presume equal probability of occupying all hopping sites and focus entirely on finding the lowest migration barrier channels between them. Although this strategy has been…
Polymer electrolytes incorporating Li$_{10}$GeP$_{2}$S$_{12}$ (LGPS) nanoparticles show promise for solid-state lithium batteries owing to their enhanced ionic conductivity, though the governing mechanisms remain unclear. We combine…
The bulk nuclear matter produced in heavy ion collisions carries a multitude of conserved quantum numbers: electric charge, baryon number, and strangeness. Therefore, the diffusion processes associated to these conserved charges cannot…
Dynamics of a discrete polymer in time-dependent external potentials is studied with the master equation approach. We consider both stochastic and deterministic switching mechanisms for the potential states and give the essential equations…
Molecular dynamics (MD) simulations are used to determine the diffusion coefficients, electrophoretic mobilities and electrical conductivity of a charged colloidal suspension in the salt-free regime as a function of the colloid charge. The…
We present a hydrodynamic theory describing pair diffusion in systems with periodic boundary conditions, thereby generalizing earlier work on self-diffusion [D\"unweg and Kremer, J. Chem. Phys. 1993, 99, 6983-6997; Yeh and Hummer, J. Phys.…
Linear polymers are represented as chains of hopping reptons and their motion is described as a stochastic process on a lattice. This admittedly crude approximation still catches essential physics of polymer motion, i.e. the universal…
Ion diffusion is a central part of materials physics of fabrication, deformation, phase transformation, structure stability and electrochemical devices. Conventional theory focuses on the defects that mediate diffusion and explains how…
Polymer electrolytes are critical for safe, high-energy-density solid-state batteries, yet discovering candidates that balance high ionic conductivity with high transference numbers remains a significant challenge. In this work, we develop…
The free standing solid polymer nanocomposite films has been prepared through standard solution cast technique. The improvement in structural, microstructural and electrochemical properties has been observed on the dispersion of nanofiller…
Current models of phoretic transport rely on molecular forces creating a "diffuse" particle-fluid interface. We investigate theoretically an alternative mechanism, in which a diffuse interface emerges solely due to a non-vanishing…
The transport of biomolecules, drugs, or reactants encapsulated inside stimuli-responsive polymer networks in aqueous media is fundamental for many material and environmental science applications, including drug delivery, biosensing,…
The dynamics of polymer-nanoparticle (NP) mixtures, which involves multiple scales and system-specific variables, has posed a long-standing challenge on its theoretical description. In this paper, we construct a microscopic theory for…
We propose a theory of the dynamics of polymers in dilute solution, in which the popular Zimm and Rouse models are limiting cases of infinitely large and small draining parameter. The equation of motion for the polymer segments beads) is…
We consider basic and easily extendible transport formulations for lithium batteries consisting of an anode (Li-foil), a separator (polymer electrolyte), and a composite cathode (composed of electrolyte and intercalation particles). Our…
The microscopic theory of atomic diffusion kinetics is used for f.c.c. substitutional solid solutions. Within this approach, the short-range order relaxation is due to the atomic migration. Experimental data on the time dependence of…
Advances in controlled polymerization have enabled the synthesis of mechanically interlocked polymers like molecular knots and linear[n]catenane. These aesthetic macromolecules with unique topological constraints in the form of mechanical…