相关论文: Field-Theoretic Simulations of Polyelectrolyte Com…

Using the complex Langevin sampling strategy, field theoretic simulations are performed to study the equilibrium phase behavior and structure of symmetric polycation-polyanion mixtures without salt in good solvents. Static structure factors…

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…

Stretching dynamics of polymers in microfluidics is of particular interest for polymer scientists. As a charged polymer, a polyelectrolyte can be deformed from its coiled equilibrium configuration to an extended chain by applying uniform or…

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…

Monte Carlo simulations are used to study the non-uniform equilibrium charge distribution along a single annealed polyelectrolyte chain under theta-solvent conditions and with added salt. Within a range of the order of the Debye length…

Interplay of Coulomb interaction energy, free ion entropy, and conformational elasticity is a fascinating aspect in polyelectrolytes (PEs). We develop a theory for complexation of two oppositely charged PEs, a process known to be the…

Mean-field theory is used to model polyelectrolyte adsorption and the possibility of overcompensation of charged surfaces. For charged surfaces that are also chemically attractive, the overcharging is large in high salt conditions,…

The lattice field theory approach to the statistical mechanics of a classical Coulomb gas [R. Coalson and A. Duncan, J. Chem. Phys. 97,5653(1992)] is generalized to include charged polymer chains. Saddle-point analysis is done on the…

In this brief contribution to the Proceedings of the NATO-ASI on ``Electrostatic Effects in Soft Matter and Biophysics'', which took place in Les Houches from Oct. 1-13, 2000, we summarize in short aspects of the simulations methods to…

We report results from a molecular dynamics (MD) simulation on the conformations of a long flexible polyelectrolyte complexed to a charged sphere, \textit{both negatively charged}, in the presence of neutralizing counterions in the strong…

We present a simulation method to study electrolyte solutions in a dielectric slab geometry using a modified 3D Ewald summation. The method is fast and easy to implement, allowing us to rapidly resum an infinite series of image charges. In…

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…

The adsorption of highly \textit{oppositely} charged flexible polyelectrolytes onto a charged spherical surface is investigated by means of Monte Carlo simulations in a fashion which resembles the layer-by-layer deposition technique…

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 investigate the complexation of a highly charged sphere with a long flexible polyelectrolyte, \textit{both negatively charged} in salt free environment. Electroneutrality is insured by the presence of divalent counterions. Using…

The adsorption of highly \textit{oppositely} charged flexible polyelectrolytes (PEs) on a charged planar substrate is investigated by means of Monte Carlo (MC) simulations. We study in detail the equilibrium structure of the first few PE…

We consider the complexation of highly charged semiflexible polyelectrolytes with oppositely charged macroions. On the basis of scaling arguments we discuss how the resulting complexes depend on the persistence length of the…

The formation of inter-polyelectrolyte complexes from the association of oppositely charged polymers in an electrolyte is studied. The charged polymers are linear oppositely charged polyelectrolytes, with possibly a neutral block. This…

Studies of the thermodynamics of complex coacervation of pairs of symmetric, strongly ionizable, oppositely charged polyelectrolyte chains are abundant. To generalize such understanding to asymmetric chain lengths and variable ionizability…

We briefly review recent theoretical and simulation studies of charged colloidal dispersions in alternating electric fields (AC fields). The response of single colloid to an external field can be characterized by a complex polarizability,…