Related papers: Basic requirements for potential differences acros…
Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…
The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER,…
The liquid-vapour phase transition near a weakly attractive surface is studied by simulations of the coexistence curves of water in hydrophobic pores. There is a pronounced gradual density depletion of the liquid phase near the surface…
The equation of motions and the conditions on surfaces and edges between fluids and solids in presence of non-constant surface energies, as in the case of surfactants attached to the fluid particles at the interfaces, are revisited under…
In this paper we formulate a nonlocal density functional theory of inhomogeneous water. We model a water molecule as a couple of oppositely charged sites. The negatively charged sites interact with each other through the Lennard-Jones…
We account for the presence of surface charges towards describing variations in the dynamic contact angle of an advancing liquid-gas meniscus. Starting from the thin-film based formalism, we present closed-form analytical expressions…
We experimentally investigate the nature of 2D phase transitions in a quasi-2D granular fluid. Using a surface decorated with periodically spaced dimples we observe interfacial tension between coexisting liquid and crystal phases.…
In this Letter we report a simulation study in which we compare the solid-liquid interfacial free energy of NaCl at coexistence, with the value that follows from the height of the homogeneous nucleation barrier. We find that the two…
The evaporation of a droplet induces variety of ordered patterns near the contact line between the droplet and a substrate. This pattern formation involves both the behavior of colloidal suspensions and interactions between a droplet and a…
Understandings heat transfer across a solid/liquid interface is important to develop new pathways to improve thermal management in various energy applications. One of the important questions that arises in this context is the impact of…
Explicit molecular dynamics simulations were applied to a pair of amorphous silica nanoparticles in aqueous solution, of diameter 4.4 nm with four different background electrolyte concentrations, to extract the mean force acting between the…
The thermodynamic behavior of a fluid near a vapor-liquid and, hence, asymmetric critical point is discussed within a general ``complete'' scaling theory incorporating pressure mixing in the nonlinear scaling fields as well as corrections…
We demonstrate a variety of ordered patterns, including hexagonal structures and chains, formed by colloidal particles (droplets) at the free surface of a nematic liquid crystal (LC). The surface placement introduces a new type of particle…
Accurate estimation of surface wettability for various degrees of hydrophobicity becomes increasingly important in the molecular design of membrane. In this paper, we develop simple yet physically realistic model for estimating contact…
Clarifying the factors that control the contact angle of a liquid on a solid substrate is a long-standing scientific problem pertinent across physics, chemistry and materials science. Progress has been hampered by the lack of a…
We carry out Monte Carlo simulations on fluid membranes with orientational order and multiple edges in the presence and absence of external forces. The membrane resists bending and has an edge tension, the orientational order couples with…
In order to rigorously evaluate the energy and dipole moment of a certain configuration of molecules one needs to solve the Schr\"odinger equation. Repeating this for many different configurations allows one to determine the potential…
We analytically analyse the motion of a nonrelativistic charged particle in a cylindrical single capillary. The effective potential for interaction of a charged particle with the inner surface of a capillary is derived as a sum of the…
While important for many industrial applications, chemical reactions responsible for charging of solids in water are often poorly understood. We theoretically investigate the charging kinetics of solid-liquid interfaces, and find that the…
Simplified, classical models of water are an integral part of atomistic molecular simulations, especially in biology and chemistry where hydration effects are critical. Yet, despite several decades of effort, these models are still far from…