Related papers: Potential of mean force and transient states in po…
A statistical mechanical description of flexible and semi-flexible polymer chains in a poor solvent is developed in the constant force and constant distance ensembles. We predict the existence of many intermediate states at low temperatures…
We perform extensive molecular dynamics simulations of a highly charged flexible polyelectrolyte (PE) chain in a poor solvent for the case when the chain is in a collapsed state and the electrostatic interactions, characterized by the…
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…
The charge of a polyelectrolyte (PE) controls myriads of phenomena in biology, biotechnology, and materials science, but still remains elusive from an understanding. Considering the adsorption of counterions on an isolated PE chain, an…
Complexation in symmetric solutions of oppositely charged polyelectrolytes is studied theoretically. We include polyion crosslinking due to formation of thermoreversible ionic pairs. The electrostatic free energy is calculated within the…
We apply extensive Molecular Dynamics simulations and analytical considerations in order to study the conformations and the effective interactions between weakly charged, flexible polyelectrolyte chains in salt-free conditions. We focus on…
The collapse of flexible polyelectrolytes in a solution of multivalent counterions is studied by means of a two state model. The states correspond to rod-like and spherically collapsed conformations respectively. We focus on the very dilute…
Conformational properties of a single flexible polyelectrolyte chain in a poor solvent are studied using constant temperature molecular dynamics simulation. The effects of counterions are explicitly taken in to account. Structural…
Properties of polyelectrolytes in tetravalent salt solutions are intensively investigated by a coarse-grained model. The concentration of salt and the size of tetravalent counterions are found playing a decisive role on chain properties. If…
We study conformational and electrophoretic properties of polyelectrolytes (PEs) in tetravalent salt solutions under the action of electric fields by means of molecular dynamics simulations. Chain conformations are found to have a sensitive…
It is well established that when multivalent counterions or salts are added to a solution of highly-charged polyelectrolytes (PEs), correlation effects can cause charge inversion of the PE, leading to electrophoretic mobility (EM) reversal.…
We consider the phase behavior of polymeric systems by calculating the structure factors beyond the Random Phase Approximation. The effect of this correction to the mean-field RPA structure factor is shown to be important in the case of…
Similarly-charged polyelectrolytes are known to attract each other and aggregate into bundles when the charge density of the polymers exceeds a critical value that depends on the valency of the counterions. The dynamics of aggregation of…
The extent of ion pairing in solution is an important phenomenon to rationalise transport and thermodynamic properties of electrolytes. A fundamental measure of this pairing is the potential of mean force (PMF) between solvated ions. The…
We present a numerical study of polyelectrolytes electrophoresing in free solution while squeezed by an axisymmetric confinement force transverse to their net displacement. Hybrid multi-particle collision dynamics and molecular dynamics…
We use the recently developed soft-potential-enhanced Poisson-Boltzmann (SPB) theory to study the interaction between two parallel polyelectrolytes (PEs) in monovalent ionic solutions in the weak-coupling regime. The SPB theory is fitted to…
Similarly-charged polymers in solution, known as polyelectrolytes, are known to form aggregated structures in the presence of oppositely charged counterions. Understanding the dependence of the equilibrium phases and the dynamics of the…
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…
Understanding the behavior of charged complex fluids is crucial for a plethora of important industrial, technological, and medical applications. Using coarse-grained molecular dynamics simulations, here we investigate the properties of a…
The complexation of a polyelectrolyte with an oppositely charged spherical macroion is studied for both salt free and salty solutions. When a polyelectrolyte winds around the macroion, its turns repel each other and form an almost…