Related papers: Lennard-Jones systems near solid walls: Computing …
By means of extensive equilibrium molecular dynamics simulations we have investigated, the behavior of the interfacial tension $\gamma$ of two immiscible symmetrical Lennard-Jones fluids. This quantity is studied as function of reduced…
A simple model is proposed for the direct correlation function (DCF) for simple fluids consisting of a hard-core contribution, a simple parametrized core correction, and a mean-field tail. The model requires as input only the free energy of…
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…
A simple Lennard-Jones fluid confined in a slit nanopore with hard walls is studied on the basis of a multilayer structured model. Each layer is homogeneous and parallel to the walls of the pore. The Helmholtz energy of this system is…
We study a three-dimensional system of self-propelled Brownian particles interacting via the Lennard-Jones potential. Using Brownian Dynamics simulations in an elongated simulation box, we investigate the steady states of vapour-liquid…
We present a method for computing free-energy differences using thermodynamic integration with a neural network potential that interpolates between two target Hamiltonians. The interpolation is defined at the sample distribution level, and…
Using a molecular dynamics computer simulation we determine the temperature dependence of the partial structure factors for a binary Lennard-Jones system. These structure factors are used as input data to solve numerically the wave-vector…
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…
Combining the recent Piskulich-Thompson approach [Z. A. Piskulich and W. H. Thompson, {\it J. Chem. Phys.} {\bf 152}, 011102 (2020)] with isomorph theory, from a single simulation, the structure of a single-component Lennard-Jones (LJ)…
We show that a number of model liquids at fixed volume exhibit strong correlations between equilibrium fluctuations of the configurational parts of (instantaneous) pressure and energy. We present detailed results for thirteen systems,…
Computing phase diagrams of model systems is an essential part of computational condensed matter physics. In this paper we discuss in detail the interface pinning (IP) method for calculation of the Gibbs free energy difference between a…
This study proposes a new method for predicting the crystal-melt interfacial free energy ($\gamma$) using the Ginzburg-Landau (GL) model, enhanced by atomistic simulation data for more accurate density wave profiles. The analysis focuses on…
A melting transition for a system of hard spheres interacting by a repulsive Yukawa potential of DLVO form is studied. To find the location of the phase boundary, we propose a simple theory to calculate the free energies for the coexisting…
A free energy functional for a crystal proposed by Singh and Singh (Europhysics Letters \textbf{88}, 16005 (2009)) which contains both the symmetry-conserved and symmetry-broken parts of the direct pair correlation function has been used to…
Crystal nucleation studies using hard-sphere and Lennard-Jones models have shown that the pressure within the nucleus is lower than that in the surrounding liquid. Here, we use the mechanical route to obtain it for an ice nucleus in…
In this paper we use molecular dynamics (MD) to answer a classical question: how does the surface tension on a liquid/gas interface appear? After defining surface tension from the first principles and performing several consistency checks,…
Using a thermodynamic integration scheme, we compute the free energy cost per unit area, $\gamma$, of forming an interface between a crystal and a frozen structured wall, formed by particles frozen into the same equilibrium structure as the…
We review theoretical and simulational approaches to the description of equilibrium bulk crystal and interface properties as well as to the nonequilibrium processes of homogeneous and heterogeneous crystal nucleation for the simple model…
The evolution of the liquid-vapour interface of a Lennard-Jones fluid is examined with molecular dynamics simulations using the intrinsic sampling method. Results suggest, in agreement with capillary wave theory, clear damping of the…
Studies in atomic-scale modeling of surface phase equilibria often focus on temperatures near zero Kelvin due to the challenges in calculating the free energy of surfaces at finite temperatures. The Bayesian-inference-based nested sampling…