Related papers: Explicit Solvent Effects on Macromolecular Interac…
We present results from extensive molecular dynamics simulations of collapse transitions of hydrophobic polymers in explicit water focused on understanding effects of lengthscale of the hydrophobic surface and of attractive interactions on…
We consider the interaction of a viscous incompressible fluid with a flexible shell in three space dimensions. The fluid is described by the three-dimensional incompressible Navier--Stokes equations in a domain that is changing in…
In this work, we consider the interaction of a 3D incompressible fluid with a 2D flexible shell that occupies (a part of) the boundary of the fluid domain. We assume that the shell is perfectly elastic while the fluid is governed by the…
Non-local electrostatic interactions associated with the finite solvent size and ion polarizability are investigated within the mean-field linear response theory. To this end, we introduce a field theoretic model of a polar liquid composed…
In this communication we illustrate the occurrence of a recently reported new phenomenon of surface-charge amplification, SCA, (originally dubbed overcharging, OC), [Jimenez-Angeles F. and Lozada-Cassou M., J. Phys. Chem. B, 2004, 108,…
Water-in-oil emulsions and droplets exhibit completely different physico-chemical properties compared to oil-in-water emulsions and droplets. Thus, directly applying a standard theoretical model to water-in-oil systems cannot describe these…
The paper presents a mean field theory of electrolyte solutions, extending the classical Debye-H\"{u}ckel-Onsager theory to provide a detailed description of the electrical conductivity in strong electrolyte solutions. The theory…
A level-set method is developed for numerically capturing the equilibrium solute-solvent interface that is defined by the recently proposed variational implicit solvent model (Dzubiella, Swanson, and McCammon, Phys. Rev. Lett. {\bf 104},…
We study theoretically formation of two-dimensional (2D) charge density wave (CDW) in a system of conducting chains at the surface of an insulator due to interaction of quasi 1D surface electrons with phonons. We show that the unscreened…
We analyze the non-equilibrium shape fluctuations of giant unilamellar vesicles encapsulating motile bacteria. Owing to bacteria--membrane collisions, we experimentally observe a significant increase in the magnitude of membrane…
The lattice fluid model of the system with short range and long range Coulomb interactions is suggested. In the framework of the collective variables method, the screening of the Coulomb interactions in the bulk is considered. It is shown…
The linear stability of a lipid membrane under a DC electric field, applied perpendicularly to the interface, is investigated in the electrokinetic framework, taking into account the dynamics of the Debye layers formed near the membrane.…
Prolific interactions of nonlinear waves on a plane-wave background in an erbium-doped fiber system are unveiled, based on explicit coexistence conditions extracting from the general higher-order solution of a coupled nonlinear…
The dynamics of the electrons for a molecule in solution is coupled to the dynamics of its polarizable environment, i.e., the solvent. To theoretically investigate such electronic dynamics, we have recently developed equations of motion…
The impact of targeted replacement of individual terms in empirical force fields is quantitatively assessed for pure water, dichloromethane (DCM), and solvated K$^+$ and Cl$^-$ ions. For the electrostatics, point charges (PCs) and machine…
Effect of ionic solute on a near-critical binary aqueous mixture confined between charged walls with different adsorption preferences is considered within a simple density functional theory. For the near-critical system containing small…
Electrostatic correlations between ions dissolved in water are known to impact their transport properties in numerous ways, from conductivity to ion selectivity. The effects of these correlations on the solvent itself remain, however, much…
Molecular-scale manipulation of electronic/ionic charge accumulation in materials is a preeminent challenge, particularly in electrochemical energy storage. Layered van der Waals (vdW) crystals exemplify a diverse family of materials that…
The dynamics of wetting and dewetting is largely determined by the velocity field near the contact lines. For water drops it has been observed that adding surfactant decreases the dynamic receding contact angle even at a concentration much…
An arbitrary Lagrangian--Eulerian (ALE) finite element scheme for computations of soluble surfactant droplet impingement on a horizontal surface is presented. The numerical scheme solves the time-dependent Navier--Stokes equations for the…