Related papers: Lennard-Jones systems near solid walls: Computing …
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…
By extending the theoretical framework derived in our previous study [Y. Imaizumi et al., J. Chem. Phys. 153, 034701 (2020)], we successfully calculated the solid-liquid (SL) and solid-vapor (SV) interfacial tensions of a simple…
The Lifshitz-type formulas for the free energy and Casimir-Polder force acting between an atom possessing a permanent magnetic moment and a wall made of different materials are derived. Simple model allowing analytic results is considered…
Interfaces between demixed fluid phases of binary mixtures of hard platelets are investigated using density-functional theory. The corresponding excess free energy functional is calculated within a fundamental measure theory adapted to the…
We use analytical calculations and event-driven molecular dynamics simulations to study a small number of hard sphere particles in a spherical cavity. The cavity is taken also as the thermal bath so that the system thermalizes by collisions…
The contact line (CL) is where solid, liquid and vapor phases meet, and Young's equation describes the macroscopic force balance of the interfacial tensions between these three phases. These interfacial tensions are related to the nanoscale…
A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…
We have developed a new and general theory of nonuniform fluids that naturally incorporates molecular scale information into the classical van der Waals theory of slowly varying interfaces. Here the theory is applied to the liquid-vapor…
The density profile and Gibbs adsorption of a near-critical fluid confined between two identical planar walls is studied by means of Monte Carlo simulation and by density functional theory for a Lennard-Jones fluid. By reducing the strength…
The stress-strain relations and the yield behavior of model glass (a 80:20 binary Lennard-Jones mixture) is studied by means of MD simulations. First, a thorough analysis of the static yield stress is presented via simulations under imposed…
We simulate dynamic mechanical analysis experiments for the Kob-Andersen binary Lennard-Jones system. For this, the SLLOD algorithm with time-dependent strain rates is applied to give a sinusoidally varying strain at different densities and…
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…
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…
Within the shoving model of the glass transition, the relaxation time and the viscosity are related to the local cage rigidity. This approach can be extended down to the atomic-level in terms of the interatomic interaction, or potential of…
Theories of solvation free energies often involve electrostatic potentials at the position of a solute charge. Simulation calculations that apply cutoffs and periodic boundary conditions based on molecular centers result in center-dependent…
In this work the free energy of solid phases is computed for the Lennard-Jones potential and for a model of NaCl. The free energy is evaluated through the Einstein crystal/molecule methodologies using the Molecular Dynamics programs:…
We investigate the equilibrium of a fluid in contact with a solid boundary through a density-functional theory. Depending on the conditions, the fluid can be in one phase, gas or liquid, or two phases, while the wall induces an external…
Kinetics of crystal-growth is investigated along the solid-liquid coexistence line for the (100), (110) and (111) orientations of the Lennard-Jones and Weeks-Chandler-Andersen fcc crystal-liquid interface, using non-equilibrium molecular…
For the contact of two finite portions of interacting rigid crystalline surfaces, we compute the dependence of the pinning energy barrier on the misfit angle and contact area. The resulting data are used to investigate the distribution of…
We use molecular dynamics computer simulations to investigate the relaxation dynamics of a binary Lennard-Jones liquid confined in a narrow pore. We find that the average dynamics is strongly influenced by the confinement in that time…