Related papers: Complexation between oppositely charged polyelectr…
A variational approach, based on a discrete representation of the chain, is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic…
We present evidence that the concurrent existence of two populations of particles with different effective diameters is not a prerequisite for the occurrence of anomalous phase behaviors in systems of particles interacting through…
Structural and thermodynamic properties of the model solution containing charged oligomers and the equivalent number of counterions were studied by means of the canonical Monte Carlo simulation technique. The oligomers are represented as…
The morphologies of phase separating systems have formal distinctions such as symmetry groups, but the analysis protocol for labeling a particular phase field with a morphology requires manual expertise, arbitrary thresholds, or established…
We study the reentrant condensation of polyelectrolytes in dilute solutions of small multivalent salts, whose phase-transition mechanism remains poorly understood. Motivated by recent full atomic simulation results reported by the Caltech…
Dielectric interfaces are crucial to the behavior of charged membranes, from graphene to synthetic and biological lipid bilayers. Understanding electrolyte behavior near these interfaces remains a challenge, especially in the case of rough…
We discuss a characterization of complexity based on successive approximations of the probability density describing a system by means of maximum entropy methods, thereby quantifying the respective role played by different orders of…
In this work we investigated the question of how the molecular nature of the dielectric media and the polymer-solvent dielectric mismatch affect the collapse of a polyelectrolyte chain in solution by means of dissipative particle dynamics…
The inclusion of electronic polarization is of crucial importance in molecular simulations of systems containing charged moieties. When neglected, as often done in force field simulations, charge-charge interactions in solution may become…
We consider a system of clusters made of elementary building blocks, monomers, and evolving via collisions between diffusing monomers and immobile composite clusters. In our model, the cluster-monomer collision can lead to the attachment of…
We develop an unsupervised machine learning approach to classify disordered phases in a system of oppositely charged colloids. In this system, the interplay between Coulomb and van der Waals interactions leads to transitions in local…
Conformational transitions of flexible molecules, especially those driven by hydrophobic effects, tend to be hindered by desolvation barriers. For such transitions, it is thus important to characterize and understand the interplay between…
Outer crusts of neutron stars and interiors of cool white dwarfs consist of bare atomic nuclei, arranged in a crystal lattice and immersed in a Fermi gas of degenerate electrons. We study electrostatic properties of such Coulomb crystals,…
We scrutinize the effect of polyvalent ions on polymer-DNA interactions. We extend a recently developed test charge theory to the case of a stiff polymer interacting with a DNA molecule in an electrolyte mixture. The theory accounts for…
We propose a framework to study the spatio-temporal evolution of liquid-liquid phase separation of weak polyelectrolytes in ionic solutions. Unlike strong polyelectrolytes, which carry a fixed charge, the charge state of weak…
We study an ensemble of branched polymers which are embedded on other branched polymers. This is a toy model which allows us to study explicitly the reaction of a statistical system on an underlying geometrical structure, a problem of…
We present the first application of phase field modeling to electrochemistry. A free energy functional that includes the electrostatic effect of charged particles leads to rich interactions between concentration, electrostatic potential,…
Liquid-liquid phase separation of charge/aromatic-enriched intrinsically disordered proteins (IDPs) is critical in the biological function of membraneless organelles. Much of the physics of this recent discovery remains to be elucidated.…
Cyclic polymers display unique physical behaviors in comparison to their linear counterparts. Theoretical, computational and experimental studies have revealed that some of their distinctive properties are also observed in charged variants…
We study the consequences of Coulomb interactions on a system undergoing a putative first order phase transition. In two dimensions (2D), near the critical density, the system is universally unstable to the formation of new intermediate…