Related papers: Modeling Fluid Polyamorphism Through a Maximum-Val…
One of the most interesting phenomena in the soft-matter realm consists in the spontaneous formation of super-molecular structures (microphases) in condition of thermodynamic equilibrium. A simple mechanism responsible for this…
This article reviews a new and general theory of nonuniform fluids that naturally incorporates molecular scale information into the classical van der Waals theory of slowly varying interfaces. The method optimally combines two standard…
We investigate a one-dimensional water-like lattice model with Van der Waals and hydrogen-bond interactions, allowing for particle number fluctuations through a chemical potential. The model, defined on a chain with periodic boundary…
Temperature-driven polyamorphism has been reported in various supercooled liquids and glasses. The dynamical and structural routes followed by the system during such crossovers are however not universal and appear to be related to intrinsic…
We describe a simulation method for the accurate study of the equilibrium freezing properties of polydisperse fluids under the experimentally relevant condition of fixed polydispersity. The approach is based on the phase switch Monte Carlo…
A version of the continuum Widom-Rowlinson model is introduced and studied. It is a two-component gas of point particles placed in $\mathbf{R}^d$ in which like particles do not interact and unlike particles contained in a given vessel of…
Fundamental properties of the multicomponent diffuse-interface model (DIM), such as the maximum entropy principle and conservation laws, are used to explore the basic interfacial dynamics and phase transitions in fluids. Flat interfaces…
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 study lattice gas models with the imposition of a constraint on the maximum number of bonds (nearest neighbor interactions) that particles can participate in. The critical parameters, as well as the coexistence region are studied using…
We study the phase behaviour of a fluid composed of particles which interact via a pair potential that is repulsive for large inter-particle distances, is attractive at intermediate distances and is strongly repulsive at short distances…
An analytically solvable cell fluid model with unrestricted cell occupancy, infinite-range Curie-Weiss-type attraction and short-range intra-cell repulsion is studied within the grand-canonical ensemble. Building on an exact single-integral…
A class of binary mixtures of Janus fluids formed by colloidal spheres with the hydrophobic hemispheres constrained to point either up or down are studied by means of Gibbs ensemble Monte Carlo simulations and simple analytical…
The properties of the coexisting bulk gas and liquid phases of a polydisperse fluid depend not only on the prevailing temperature, but also on the overall parent density. As a result, a polydisperse fluid near a wall will exhibit…
We present an accurate Lagrangian method based on vortex particles, level-sets, and immersed boundary methods, for animating the interplay between two fluids and rigid solids. We show that a vortex method is a good choice for simulating…
A multi-scale framework was recently proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent, where we…
In this contribution, we derive a gas-liquid two-scale multi-fluid model with capillarity effects to enable a novelinterface regularization approach for multi-fluid models. As this unified modelling is capable of switching from theinterface…
We formulate a model for the dynamic growth of a membrane developing in a flow as the result of a precipitation reaction, a situation inspired by recent microfluidic experiments. The precipitating solid introduces additional forces on the…
In this paper, two approaches for modeling three-component fluid flows using diffusive interface method are discussed. Thermodynamic consistency of the proposed models is preserved when using an energetic variational framework to derive the…
Several methods in nonadiabatic molecular dynamics are based on Madelung's hydrodynamic description of nuclear motion, while the electronic component is treated as a finite-dimensional quantum system. In this context, the quantum potential…
The subject of this work is the instability mechanism of simple shear flows, like Hagen-Poiseuille pipe flow, which is a long-standing problem in fluid mechanics [1,2]. A possible analogy with phenomenological theory of ideal plasticity in…