Related papers: Modeling polyelectrolyte hydration from a multi sc…
Electrokinetic transport phenomena can strongly influence the behaviour of macromolecules and colloidal particles in solution, with applications in, e.g., DNA translocation through nanopores, electro-osmotic flow in nanocapillaries, and…
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…
In the framework of a multiscale modeling approach, we present a systematic study of a bipolar rectifying nanopore using a continuum and a particle simulation method. The common ground in the two methods is the application of the…
Aqueous solutions of rare gases are studied by computer simulation employing a polarizable potential for both water and solutes. The use of a polarizable potential allows to study the systems from ambient to supercritical conditions for…
The smoothed particle hydrodynamics (SPH) method has been increasingly used to study fluid problems in recent years; but its computational cost can be high if high resolution is required. In this study, an adaptive resolution method based…
Polymer electrolytes are critical for safe, high-energy-density solid-state batteries, yet discovering candidates that balance high ionic conductivity with high transference numbers remains a significant challenge. In this work, we develop…
We develop a first-principle equation of state of salt-free polyelectrolyte solution in the limit of infinitely long flexible polymer chains in the framework of a field-theoretical formalism beyond the linear Debye-Hueckel theory and…
Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Novel molecular models of alkali halide salts are presented and…
Relevant information about the nature of the dynamics of ions in electrolytes can be obtained by studying the nonlinear dependence on an applied electric field. Here we use molecular dynamics (MD) simulations to study the field effects for…
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 depletion effects of a pear-shaped colloidal particle in a hard-sphere solvent, for two different model realisations of the pear-shaped colloidal particle. The two models are the pear hard Gaussian overlap (PHGO) particles and…
Using extensive Molecular Dynamics simulations we study the behavior of polyelectrolytes with hydrophobic side chains, which are known to form cylindrical micelles in aqueous solution. We investigate the stability of such bundles with…
This paper proposes and validates two new particle regularization techniques for the Smoothed Particle Hydrodynamics (SPH) numerical method to improve its stability and accuracy for free surface flow simulations. We introduce a general form…
We develop a computational method based on Dissipative Particle Dynamics (DPD) that introduces solvent hydrodynamic interactions to coarse-grained models of solutes, such as ions, molecules, or polymers. DPD-solvent (DPDS) is a fully…
We study the electric double layer near a charged soft surface by using a mean-field approach including non-uniform size effect and solvent polarization. Based on a free energy model, electrostatic potential and number densities of water…
1. Introduction 2. Charged chains at infinite dilution - asymptotic properties 2.1 Definition of the model and Flory-like calculation 2.2 Variational approaches 2.3 Renormalization group calculations 2.4 Screening of electrostatic…
In the present study, we have investigated, using Monte Carlo simulations (MC), the adsorption of polyelectrolytes on the charged nanopatterned surfaces. Different surface patterns were considered and we noticed that the amount of…
We present a recently developed one-dimensional dipole lattice model that accurately captures the key properties of water in narrow nanopores. For this model, we derive three equivalent representations of the Hamiltonian that together yield…
Treating water as a linearly responding dielectric continuum on molecular length scales allows very simple estimates of solvation structure and thermodynamics for charged and polar solutes. While this approach can successfully account for…
We examine the interactions between polyelectrolytes (PEs) and uncharged substrates at conditions corresponding to a dielectric discontinuity between the aqueous solution and the substrate. To this end, we vary the relevant system…