Related papers: Lennard-Jones systems near solid walls: Computing …
We report the first observation of homogeneous crystallization in simulated high-dimensional ($d > 3$) liquids that follow physically realistic dynamics and have system sizes that are large enough to eliminate the possibility that…
In this study, a variational method for the inverse problem of self-assembly, i.e., a reconstruction of the interparticle interaction potential of a given structure, is applied to three-dimensional crystals. According to the method, the…
The invariance of several structural and dynamical properties of the Lennard-Jones (LJ) system along the freezing and melting lines is interpreted in terms of the isomorph theory. First the freezing/melting lines for LJ system are shown to…
We present an efficient Monte-Carlo method for long-range interacting systems to calculate free energy as a function of an order parameter. In this method, a variant of the Wang-Landau method regarding the order parameter is combined with…
We present a new theoretical framework for modelling the fusion process of Lennard-Jones (LJ) clusters. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we…
Adsorbed gases within, or outside of, carbon nanotubes may be analyzed with an approximate model of adsorption on lattice sites situated on a cylindrical surface. Using this model, the ground state energies of alternative lattice structures…
Understanding ion adsorption at electrified metal-electrolyte interfaces is essential for accurate modeling of electrochemical systems. Here, we systematically investigate the free energy profiles of Na$^+$, Cl$^-$, and F$^-$ ions at the…
We present a density functional study of Lennard-Jones liquids in contact with a nano-corrugated wall. The corresponding substrate potential is taken to exhibit a repulsive hard core and a van der Waals attraction. The corrugation is…
Accurate calculations of solvation free energies remain a central challenge in molecular simulations, often requiring extensive sampling and numerous alchemical intermediates to ensure sufficient overlap between phase-space distributions of…
The surface free energies, interfacial tensions and correlation lengths of the Andrews-Baxter-Forrester models in regimes III and IV are calculated with fixed boundary conditions. The interfacial tensions are calculated between arbitrary…
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…
Free energy calculations based on atomistic Hamiltonians and sampling are key to a first principles understanding of biomolecular processes, material properties, and macromolecular chemistry. Here, we generalize the Free Energy Perturbation…
The conformational free energy landscape of a system is a fundamental thermodynamic quantity of importance particularly in the study of soft matter and biological systems, in which the entropic contributions play a dominant role. While…
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…
We report on a computer simulation study of a Lennard-Jones liquid confined in a narrow slit pore with tunable attractive walls. In order to investigate how freezing in this system occurs, we perform an analysis using different order…
We propose an approach for computing the Gibbs free energy difference between phases of a material. The method is based on the determination of the average force acting on interfaces that separate the two phases of interest. This force,…
The influence of temperature on interfacial fluid slip, as measured by molecular-dynamics simulations of a Couette flow comprising a Lennard-Jones fluid and rigid crystalline walls, is examined as a function of the fluid-solid interaction…
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 a mesoscopic model, based on the Boltzmann Equation, for the interaction between a solid wall and a non-ideal fluid. We present an analytic derivation of the contact angle in terms of the surface tension between the liquid-gas,…
In this study, we present the original method for reconstructing the potential of interparticle interaction from statistically averaged structural data, namely, the radial distribution function of particles in many-particle system. This…