Related papers: Computing the Tolman length for solid-liquid inter…
We present a direct calculation by molecular-dynamics computer simulation of the crystal/melt interfacial free energy, $\gamma$, for a system of hard spheres of diameter $\sigma$. The calculation is performed by thermodynamic integration…
The thermal resistance associated with the interface between a solid and a liquid is analyzed from an atomistic point of view. Partial evaluation of the associated Green-Kubo integral elucidates the various factors governing heat transport…
A novel mechanical approach is developed to explore by means of atom-scale simulation the concept of line tension at a solid-liquid-vapor contact line as well as its dependence on temperature, confinement, and solid/fluid interactions. More…
By analyzing hot-wire velocity data taken in an open channel flow, an unambiguous definition of surface-layer thickness is here provided in terms of the cross-over scale between backward and forward energy fluxes. It is shown that the…
One of the long standing challenges in molecular simulation is the description of interfaces. On the molecular length scale, finite size effects significantly influence the properties of the interface such as its interfacial tension, which…
When a liquid slams into a solid, the intermediate gas is squeezed out at a speed that diverges when approaching the moment of impact. Although there is mounting experimental evidence that instabilities form on the liquid interface during…
We model a slip boundary condition at fluid-solid interface of an arbitrary geometry in smoothed particle hydrodynamics and smoothed dissipative particle dynamics simulations. Under an assumption of linear profile of the tangential velocity…
The structure of polar liquids and electrolytic solutions, such as water and aqueous electrolytes, at interfaces underlies numerous phenomena in physics, chemistry, biology, and engineering. In this work, we develop a continuum theory that…
Different computational techniques in combination with molecular dynamics computer simulation are used to to determine the wall-liquid and the wall-crystal interfacial free energies of a modified Lennard-Jones (LJ) system in contact with a…
We use a hybrid method of lattice Boltzmann and finite differences to simulate flat and curved interfaces between the nematic and isotropic phases of a liquid crystal described by the Landau-de Gennes theory. For the flat interface, we…
Due to the simultaneous presence of bulk-like and interfacial fluctuations the understanding of the structure of liquid-vapour interfaces poses a long-lasting and ongoing challenge for experiments, theory, and simulations. We provide a new…
Any interface boundary in an equilibrium system of Coulomb particles is accompanied by the existence of a finite difference in the average electrostatic potential through this boundary. The discussed interface potential drop is a…
Using molecular-dynamics simulation, we have calculated the interfacial free energy, \gamma, between a hard-sphere fluid and hard spherical and cylindrical colloidal particles, as functions of the particle radius R and the fluid packing…
We propose a general method (based on the Wang-Landau algorithm) to compute numerically free energies that are obtained from the logarithm of the ratio of suitable partition functions. As an application, we determine with high accuracy the…
Formulas, analogous to the Triezenberg-Zwanzig expression for the surface tension of a planar interface, are presented for the Tolman length, the bending rigidity, and the rigidity constant associated with Gaussian curvature. These…
We study the dynamics of elastic interfaces-membranes-immersed in thermally excited fluids. The work contains three components: the development of a numerical method, a purely theoretical approach, and numerical simulation. In developing a…
The interfacial free energy between a crystal and a fluid, {\gamma} cf, is a highly relevant parameter in phenomena such as wetting or crystal nucleation and growth. Due to the difficulty of measuring {\gamma} cf experimentally, computer…
We consider the behaviour of a dielectric fluid-fluid interface in the presence of a strong electric field from a point charge and line charge, respectively, both statically and, in the latter case, dynamically. The fluid surface is…
Test area deformations are used to analyse vapour-liquid interfaces of Lennard-Jones particles by molecular dynamics simulation. For planar vapour-liquid interfaces the change in free energy is captured by the average of the corresponding…
Computational studies of liquid water and its phase transition into vapor have traditionally been performed using classical water models. Here we utilize the Deep Potential methodology -- a machine learning approach -- to study this…