Related papers: Learning the bulk and interfacial physics of liqui…
This series of papers is devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids with more than 90% correlation between their virial W and potential energy U fluctuations in the NVT ensemble.…
Molecular dynamics simulations are performed for a finite non-relativistic system of particles with Lennard-Jones potential. We study the effect of liquid-gas mixed phase on particle number fluctuations in coordinate subspace. A metastable…
We use microscopic density functional theory to study filling transitions in systems with long-ranged wall-fluid and short-ranged fluid-fluid forces occurring in a right-angle wedge. By changing the strength of the wall-fluid interaction we…
We analyze the sedimentation behavior of a polydisperse two-dimensional liquid-crystal fluid using a local density functional theory based on scaled particle theory. Polydispersity is incorporated through variations in the roundness of hard…
Results for transport properties, in conjunction with phase behavior and thermodynamics, are presented at the criticality of a binary Lennard-Jones fluid from Monte Carlo and molecular dynamics simulations. Evidence for much stronger…
Heterogeneous nucleation is studied by Monte Carlo simulations and phenomenological theory, using the two-dimensional lattice gas model with suitable boundary fields. A chemical inhomogeneity of length b at one boundary favors the liquid…
The phase behavior of binary fluid mixtures of hard hyperspheres in four and five dimensions is investigated. Spinodal instability is found by using a recent and accurate prescription for the equation of state of the mixture that requires…
We calculate the density of states of a binary Lennard-Jones glass using a recently proposed Monte Carlo algorithm. Unlike traditional molecular simulation approaches, the algorithm samples distinct configurations according to…
We describe how Monte Carlo simulation within the grand canonical ensemble can be applied to the study of phase behaviour in polydisperse fluids. Attention is focused on the case of fixed polydispersity in which the form of the `parent'…
Large-scale molecular dynamics simulations are used to simulate a layer of nanoparticles diffusing on the surface of a liquid. Both a low viscosity liquid, represented by Lennard-Jones monomers, and a high viscosity liquid, represented by…
The integral equations for the correlation functions of an inhomogeneous fluid mixture are derived using a functional Taylor expansion of the free energy around an inhomogeneous equilibrium distribution. The system of equations is closed by…
Using the classical density functional theory of freezing and Monte Carlo computer simulations, we explore the liquid-crystalline phase behavior of hard rectangles on flat and cylindrical manifolds. Moreover, we study the effect of a static…
As a generic model system of an asymmetric binary fluid mixture, hexadecane dissolved in carbon dioxide is considered, using a coarse-grained bead-spring model for the short polymer, and a simple spherical particle with Lennard-Jones…
We develop a diffuse solid method that is versatile and accurate for modeling wetting and multiphase flows in highly complex geometries. In this scheme, we harness N + 1-component phase field models to investigate interface shapes and flow…
In this study, we incorporate configuration mapping between simulation ensembles into the successive interpolation of multistate reweighting (SIMR) method in order to increase phase space overlap between neighboring simulation ensembles.…
Liquid structure at solid-liquid interfaces is critical for many natural and engineered processes ranging from biological signal transduction to electrochemical energy conversion. Advanced experimental and computational methods have…
The movement of subaqueous sediment in laminar shearing flow is numerically investigated by the coupled lattice Boltzmann and discrete element methods. First, the numerical method is validated by comparing the phase diagram proposed by…
I study the effect of length polydispersity in the surface phase diagram of hard rods interacting with a hard wall. The properly extended interface Gibbs-Duhem equation for a polydisperse system allows us to predict the behaviour of the…
We derive a self-consistent hydrodynamic theory of coupled binary-fluid-surfactant systems from the underlying microscopic physics using Rayleigh's variational principle. At the microscopic level, surfactant molecules are modelled as…
We study and predict the interfacial tension, solubility parameters and Flory-Huggins parameters of binary mixtures as functions of pressure and temperature, using multiscale numerical simulation. A mesoscopic approach is proposed for…