Related papers: Polyelectrolytes in electric fields: Measuring the…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
In this work, we explore the statistical physics of colloidal particles that interact with electrolytes via ion-specific interactions. Firstly we study particles interact weakly with electrolyte using linear response theory. We find that…
Various regimes of a charge motion along a chain in a constant electric field are investigated. This motion is simulated on the basis of the Holstein model. Earlier studies demonstrate a possibility of a uniform motion of a charge in a…
The article presents a comprehensive study of counterion dynamics around a generic linear polyelectrolyte (PE) chain with the help of coarse-grained computer simulations. The ion-chain coupling is discussed in the form of binding time,…
Neutral or charged polymers that are densely end-grafted to surfaces form brush-like structures and are highly stretched under good-solvent conditions. We discuss and compare relevant results from scaling models, self-consistent-field…
In the present work, we study the equilibrium conformations of linear polyelectrolytes tethered onto a spherical, oppositely charged core in equilibrium with an ionic reservoir of fixed concentration. Particular focus is placed on the…
We present two successive mean-field approximations for describing the mechanical properties and the swelling equilibrium of polyelectrolyte gels in contact with a salt solution. The first mean-field approximation reduces the many-chain…
We study the complex formation between one long polyanion chain and many short oligocation chains by computer simulations. We employ a coarse-grained bead-spring model for the polyelectrolyte chains, and model explicitly the small salt…
Molecular dynamics simulations are used to study the local dynamics of counterion-charged polymer association at charge densities above and below the counterion condensation threshold. Surprisingly, the counterions form weakly-interacting…
Representing polyether-salt systems by chains of interacting coordination shells, defined by the cation and by its nearest ligands, we derive the interaction potential between closest shells -- the inter-shells potential -- in terms of…
Understanding the effect of inhomogeneity on the charge regulation and dielectric properties, and how it depends on the conformational characteristics of the macromolecules is a long-standing problem. In order to address this problem, we…
The phoretic Brownian dynamics method is shown here to be an effective approach to simulate the properties of colloidal chemophoretic based systems. The method is then optimized to allow for the comparison with results from multiparticle…
Dielectrophoresis (DEP), the motion of polarizable particles in non-uniform electric fields, has become an important tool for the transport, separation, and characterization of microparticles in biomedical and nanoelectronics research. In…
Counterion distribution around an isolated flexible polyelectrolyte in the presence of a divalent salt is evaluated using the adsorption model [M. Muthukumar, J. Chem. Phys. {\bf 120}, 9343 (2004)] that considers Bjerrum length, salt…
Polyelectrolyte (PE) hydrogels can dynamically respond to external stimuli, such as changes in pH and temperature, which benefits their use for smart materials and nanodevices with tunable properties. We investigate equilibrium…
We have modeled the layer-by-layer assembly process of flexible polyelectrolytes on flat surfaces. The multilayer has a three-zone structure. An exponential growth is found for the first several layers, followed by a linear growth for…
We discuss recent investigations of the interaction of polyelectrolytes with proteins. In particular, we review our recent studies on the interaction of simple proteins such as human serum albumin (HSA) or lysozyme with linear…
Force versus extension curves measure entropic elasticity of single polymer chain in force spectroscopy experiments. A Worm-like Chain model is used to describe force extension experiments with an intrinsic chain parameter called…
We present a new computational methodology for the investigation of gel electrophoresis of polyelectrolytes. We have developed the method initially to incorporate sliding motion of tight parts of a polymer pulled by an electric field into…
A stochastic model for the dynamics of enzymatic catalysis in explicit, effective solvents under physiological conditions is presented. Analytically-computed first passage time densities of a diffusing particle in a spherical shell with…