Related papers: Lattice Model for water-solute mixtures
This article concerns numerical simulations of the dynamics of particles immersed in a continuum solvent. As prototypical systems, we consider colloidal dispersions of spherical particles and solutions of uncharged polymers. After a brief…
The one dimensional Coulomb lattice fluid in a capacitor configuration is studied. The model is formally exactly soluble via a transfer operator method within a field theoretic representation of the model. The only interactions present in…
Reactive, semi-permeable interfaces play important roles in key biological processes such as targeted drug delivery, lipid metabolism, and signal transduction. These systems involve coupled surface reactions, transmembrane transport, and…
By solving the Young Laplace equation of capillary hydrostatics one can accurately determine equilibrium shapes of droplets on relatively smooth solid surfaces. The solution, however of the Young Laplace equation becomes tricky when a…
Theoretical models for the liquid-vapor and metal-nonmetal transitions of alkali fluids are investigated. Mean-field models are considered first but shown to be inadequate. An alternate approach is then studied in which each statistical…
Water is an unique material with a long list of thermodynamic, dynamic and structural anomalies, which are usually attributed to the competition between two characteristic length scales in the intermolecular interaction. It has been argued…
Conventional lattice Boltzmann models for the simulation of fluid dynamics are restricted by an error in the stress tensor that is negligible only for vanishing flow velocity and at a singular value of the temperature. To that end, we…
We introduce a nonequilibrium off--lattice model for anisotropic phenomena in fluids. This is a Lennard--Jones generalization of the driven lattice--gas model in which the particles' spatial coordinates vary continuously. A comparison…
We propose a lattice Boltzmann color-gradient model for immiscible ternary fluid flows, which is applicable to the fluids with a full range of interfacial tensions, especially in near-critical and critical states. An interfacial force for…
The associative interaction, such as hydrogen bonding, can bring about versatile functionalities to polymer systems, which has been investigated by tremendous researches, but the fundamental understanding on association process is still…
Water exchange reactions around ionic solutes are ubiquitous in aqueous solution-phase chemistry. However, the extreme sensitivity of exchange rates to perturbations in the chemistry of an ionic solute is not well understood. We examine…
We use an extension of fundamental measure theory to lattice hard-core fluids to study the phase diagram of two different systems. First, two-dimensional parallel hard squares with edge-length $\sigma=2$ in a simple square lattice. This…
Patterning solid surfaces with varying wettability is important to manage droplets in microfluidics, heat transfer and printing. Solid surface roughness poses fundamental limitations including contact-line pinning and solid friction. Here,…
We study a finite element computational model for solving the coupled problem arising in the interaction between a free fluid and a fluid in a poroelastic medium. The free fluid is governed by the Stokes equations, while the flow in the…
We have constructed a model for the kinetics of rupture of membranes under tension, applying physical principles relevant to lipid bilayers held together by hydrophobic interactions. The membrane is characterized by the bulk compressibility…
In this paper, we present a novel approach to model the fluid/solid interaction forces in a direct solver of the Navier-Stokes equations based on the volume of fluid interface tracking method. The key ingredient of the model is the explicit…
The thermodynamic, dynamic and structural behavior of a water-like system confined in a matrix is analyzed for increasing confining geometries. The liquid is modeled by a two dimensional associating lattice gas model that exhibits density…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
Hydrophobic interactions are central to biological self-assembly and soft matter organization, yet their microscopic origins remain debated. A key hallmark is the strengthening of attraction between hydrophobic solutes with increasing…
In a previous paper [J. Chem. Phys. 129, 024506 (2008)] we studied a 3 dimensional lattice model of a network-forming fluid, recently proposed in order to investigate water anomalies. Our semi-analytical calculation, based on a…