Related papers: A density functional study of the structure of tet…
The influence of short-range interactions between a multi-phase, multi-component mixture and a solid wall in confined geometries is crucial in life sciences and engineering. In this work, we extend the Cahn-Hilliard model with dynamic…
Wetting and drying of a rigid substrate by a Lennard-Jones fluid in molecular dynamics simulations is reported. The size of the substrate particles, being smaller than the fluid particles in former simulations, is now taken to be equal to,…
We present numerical studies of complete, first-order and critical wedge filling transitions, at a right angle corner, using a microscopic fundamental measure density functional theory. We consider systems with short-ranged, cut-off…
Identifying the conditions under which glass formation occurs is crucial for a fundamental understanding of the glass transition mechanism. Pure liquids devoid of any frustration avoid glass transition and undergo crystallization. In this…
A van der Waals (vdW) density functional was implemented in the mixed basis approach previously developed for studying two dimensional systems, in which the vdW interaction plays an important role. The basis functions here are taken to be…
The interaction between graphene and copper (111) surface have been investigated using the molecular dynamics simulations. We have shown that it is possible to fit Lennard-Jones potential leading to the correct values of the binding energy…
Studies of random close packing of spheres have advanced our knowledge about the structure of systems such as liquids, glasses, emulsions, granular media, and amorphous solids. When these systems are confined their structural properties…
We use supervised machine learning together with the concepts of classical density functional theory to investigate the effects of interparticle attraction on the pair structure, thermodynamics, bulk liquid-gas coexistence, and associated…
We present a density-functional study of a binary phase-separating mixture of soft core particles immersed in a random matrix of quenched soft core particles of larger size. This is a model for a binary polymer mixture immersed in a…
Both the shape of individual particles and their surface properties contribute to the strength of a granular material under shear. Here we show the degree to which these two aspects can be intertwined. In experiments on assemblies of 3D…
A large-scale molecular dynamics simulation is performed on a glass-forming Lennard-Jones mixture to determine the nature of dynamical heterogeneities which arise in this model fragile liquid. We observe that the most mobile particles…
Surface properties of mixtures of charged platelike colloids and salt in contact with a charged planar wall are studied within density functional theory. The particles are modeled by hard cuboids with their edges constrained to be parallel…
The effect of molecule size (excluded volume) and the range of interaction on the surface tension, phase diagram and nucleation properties of a model globular protein is investigated using a combinations of Monte Carlo simulations and…
Based on density-functional theory we analyze the full phase diagram, the occurrence of long-ranged orientational order, and the structural properties of dipolar fluids. As a model system we consider the Stockmayer fluid that consists of…
We proved earlier that in the strained monoatomic chains with Lennard-Jones potential there can exist an equilibrium static bi-structure, which corresponds to N - 1 equal short interatomic bonds and one long bond with inversion in its…
We use machine learning methods to approximate a classical density functional. As a study case, we choose the model problem of a Lennard Jones fluid in one dimension where there is no exact solution available and training data sets must be…
We provide an exact mapping between the density functional of a binary mixture and that of the effective one-component fluid in the limit of infinite asymmetry. The fluid of parallel hard cubes is thus mapped onto that of parallel adhesive…
By means of contact-density chain-growth simulations, we investigate a simple lattice model of a flexible polymer interacting with an attractive substrate. The contact density is a function of the numbers of monomer-substrate and…
An approach to obtain the structural properties of additive binary hard-sphere mixtures is presented. Such an approach, which is a nontrivial generalization of the one recently used for monocomponent hard-sphere fluids [S. Pieprzyk, A. C.…
We investigate theoretically the effect of gravity on a plate-sphere colloidal mixture by means of an Onsager-like density functional to describe the bulk, and sedimentation path theory to incorporate gravity. We calculate the stacking…