Related papers: Computing the Tolman length for solid-liquid inter…
We study the excess free energy due to phase coexistence of fluids by Monte Carlo simulations using successive umbrella sampling in finite LxLxL boxes with periodic boundary conditions. Both the vapor-liquid phase coexistence of a simple…
We consider the atomistic origin and the main mechanisms determining the energy of a liquid interface after relaxation. A simple theory is constructed for the monatomic densely packed liquids that allows calculation of the surface tension…
Recent very large molecular dynamics simulations of homogeneous nucleation with $(1-8) \cdot 10^9$ Lennard-Jones atoms [Diemand et al. J. Chem. Phys. {\bf 139}, 074309 (2013)] allow us to accurately determine the formation free energy of…
Combining analytic calculations, computer simulations, and classical density functional theory we determine the interfacial tension of orientable two-dimensional hard rectangles near a curved hard wall. Both a circular cavity holding the…
Structural correlations at a liquid-solid interface were explored with molecular dynamics simulations of a model aluminium system using the Ercolessi-Adams potential and up to 4320 atoms. Substrate atoms were pinned to their equilibrium…
The elastic deformation of a soft solid induced by capillary forces crucially relies on the excess stress inside the solid-liquid interface. While for a liquid-liquid interface this "surface stress" is strictly identical to the "surface…
We have given theoretical expressions for the forces exerted on a quasi-2D flat and smooth solid plate immersed into a liquid pool of a simple liquid. All forces given by the theory, the local forces on the top, the contact line and the…
The calculation of the interfacial free energy between two thermodynamic phases is crucial across various fields, including materials science, chemistry, and condensed matter physics. In this study, we apply an existing thermodynamic…
In this work a method is proposed for computing step free energies for faceted solid-liquid interfaces based on atomistic simulations. The method is demonstrated in an application to (111) interfaces in elemental Si, modeled with the…
We study the interface between a solid trapped within a bath of liquid by a suitably shaped non-uniform external potential. Such a potential may be constructed using lasers, external electric or magnetic fields or a surface template. We…
We suggest a particular procedure of derivation of the beta-stability line and isotopic symmetry energy. The behavior of the symmetry energy coefficient $b(A,N-Z)$ is analyzed. We redefine the surface tension coefficient and the surface…
In this study, we carried out equilibrium molecular dynamics (EMD) simulations of the liquid-liquid interface between two different Lennard-Jones components with varying miscibility, where we examined the relation between the interfacial…
In this review we focus on the determination of phase diagrams by computer simulation with particular attention to the fluid-solid and solid-solid equilibria. The calculation of the free energy of solid phases using the Einstein crystal and…
The existed theories and methods for calculating interfacial thermal conductance of solid-solid interface lead to diverse values that deviate from experimental measurements. In this letter, We propose a model to estimate the ITC at high…
Results from Monte Carlo simulations of wall-attached droplets in the three-dimensional Ising lattice gas model and in a symmetric binary Lennard-Jones fluid, confined by antisymmetric walls, are analyzed, with the aim to estimate the…
We present a simulation scheme to calculate defect formation free energies at a molecular crystal/water interface based on force-field molecular dynamics (MD) simulations. To this end we adopt and modify existing approaches to calculate…
Thermal fluctuations cause the local normal vectors of fluid interfaces to deviate from the vertical direction defined by the flat mean interface position. This leads to a nonzero mean value of the corresponding polar tilt angle which…
The dynamics of the normal/superconducting interface in type-I superconductors has recently been derived from the time-dependent Ginzburg-Landau theory of superconductivity. In a suitable limit these equations are mapped onto a…
Surface tension plays a ubiquitous role in phase transitions including condensation or evaporation of atmospheric liquid droplets. Especially, understanding of interfacial thermodynamics of the critical nucleus of 1 nm scale is important…
The efficiency of soft particles to stabilize emulsions is examined by measuring their desorption free energy, i.e., the mechanical work required to detach the particle from a fluid interface. Here, we consider rubber-like elastic as well…