Related papers: Charge Fluctuation Forces Between Stiff Polyelectr…
Theories of solvation free energies often involve electrostatic potentials at the position of a solute charge. Simulation calculations that apply cutoffs and periodic boundary conditions based on molecular centers result in center-dependent…
In the first two papers in this series, we developed new shifted potential (SP), gradient shifted force (GSF), and Taylor shifted force (TSF) real-space methods for multipole interactions in condensed phase simulations. Here, we discuss the…
We investigate the behavior of single polyelectrolytes in multivalent salt solutions under the action of electric fields through computer simulations. The chain is unfolded in a strong electric field and aligned parallel to the field…
The behavior of polyelectrolytes between charged surfaces immersed in semi-dilute solutions is investigated theoretically. A continuum mean field approach is used for calculating numerically concentration profiles between two electrodes…
In this work, a force field for several ions in water is proposed. In particular, we consider the cations Li$^+$ , Na$^+$ , K$^+$, Mg$^{2+}$, Ca$^{2+}$ and the anions Cl$^-$, and SO$_4^{2-}$ . These ions were selected as they appear in the…
Signatures of unconventional superconductivity have been reported in a wide range of van der Waals (vdW) materials. However, their microscopic origin remains unclear due to competing electronic orders, strong spin-orbit coupling, and…
The charge inversion phenomenon is studied by molecular dynamics simulations, focusing on size and valence asymmetric salts, and a threshold of surface charge density for charge inversion. The charge inversion criteria by the…
We revisit the statistical mechanics of charge fluctuations in capacitors. In constant-potential classical molecular simulations, the atomic charge of electrode atoms are treated as additional degrees of freedom which evolve in time so as…
We calculate the effective force between two oppositely charged and similarly charged ions fixed in water as a function of separation distance R. At short separations, R less than 1 nm, the effective force is vastly different from the…
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…
Using results from Schramm Loewner evolution (SLE), we give the expression of the fluctuation-induced force exerted by a polymer on a small impenetrable disk, in various 2-dimensional domain geometries. We generalize to two polymers and…
We study the electrophoretic mobility of spherical charged colloids in a low-salt suspension as a function of the colloidal concentration. Using an effective particle charge and a reduced screening parameter, we map the data for systems…
We report on salt-dependent interaction potentials of a single charged particle suspended in a binary liquid mixture above a charged wall. For symmetric boundary conditions (BC) we observe attractive particle-wall interaction forces which…
We describe and implement a technique for extracting forces from the relaxation of an overdamped thermal system with normal modes. At sufficiently short time intervals, the evolution of a normal mode is well described by a one-dimensional…
We study the aggregation of insulating electrically charged spheres suspended in a nonpolar liquid. Regarding the van der Waals interaction as an irreversible sticking force, we are especially interested in the charge distribution after…
Molecular dynamics simulation and recent theory are used to examine density correlations in semidilute solutions of highly charged, intrinsically flexible and hydrophilic polyelectrolytes in low salt. Quantitative comparison with no…
The structure and interactions in electrolytes at high concentration have implications from energy storage to biomolecular interactions. However many experimental observations are yet to be explained in these mixtures, which are far beyond…
The persistence length of a single, intrinsically rigid polyelectrolyte chain, above the Manning condensation threshold is investigated theoretically in presence of added salt. Using a loop expansion method, the partition function is…
The electrostatic correlations between ions profoundly influence the structure and forces within electrical double layers. Here, we apply the modified Gaussian Renormalized Fluctuation theory to investigate the counter-intuitive phenomenon…
We address the effects of chain connectivity on electrostatic fluctuations in polyelectrolyte solutions using a field-theoretic, renormalized Gaussian fluctuation (RGF) theory. As in simple electrolyte solutions (Z.-G. Wang, Phys. Rev. E.…