Related papers: Grand Equilibrium: vapour-liquid equilibria by a n…
A major challenge for molecular modeling consists in optimizing the unlike interaction potentials. In many cases, combination rules are generally suboptimal when accurate predictions of properties like the mixture vapor pressure are needed.…
The fluid - crystal equilibria of polydisperse mixtures of hard spheres have been studied by computer simulation of the solid phase and using an accurate equation of state for the fluid. A new scheme has been developed to evaluate the…
The Zeroth Law of Thermodynamics states that if two systems are in thermal equilibrium with a third one, then they are also in equilibrium with each other. This study explores not only the final state of thermal equilibrium between ideal…
We reaccess the droplet condensation-evaporation transition of a three-dimensional Lennard-Jones system upon a temperature change. With the help of parallel multicanonical simulations we obtain precise estimates of the transition…
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…
In this paper, we present a novel approach to model the fluid/solid interaction forces in a direct solver of the Navier-Stokes equations based on the volume of fluid interface tracking method. The key ingredient of the model is the explicit…
We study the conformational dynamics within homo-polymer globules by solvent-implicit Brownian dynamics simulations. A strong dependence of the internal chain dynamics on the Lennard-Jones cohesion strength {\epsilon} and the globule size…
Existence, uniqueness and stability of solutions is studied for a set of nonlinear fixed point equations which define self-consistent hydrostatic equilibria of a classical continuum fluid that is confined inside a container and in contact…
The paper concerns the construction of a compressible liquid-vapor relaxation model which is able to capture the metastable states of the non isothermal van der Waals model as well as saturation states. Starting from the Gibbs formalism, we…
With regard to the three basic states of matter (solid, liquid, gas), the calculation of the heat capacity of liquids in a general form has been considered one of the deepest and most interesting challenges in condensed matter physics, due…
We present a numerical simulation study of a simple monatomic Lennard-Jones liquid under shear flow, as a function of both temperature and shear rate. By investigating different observables we find that i) It exists a line in the…
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…
With the aim of establishing a criterion for identifying when a lipid bilayer has reached steady state using the molecular dynamics simulation technique, lipid bilayers of different composition in their liquid crystalline phase were…
By combining different ideas, a general and efficient protocol to deal with discontinuous phase transitions at low temperatures is proposed. For small $T$'s, it is possible to derive a generic analytic expression for appropriate order…
The present manuscript gives a theoretical description of the first-order phase transition in a cell fluid model with a modified Morse potential and additional repulsive interaction. In the framework of the grand canonical ensemble, the…
The planar surface tension of coexisting liquid and vapor phases of a fluid of Lennard-Jones atoms is studied as a function of the range of the potential using both Monte Carlo simulations and Density Functional Theory. The interaction…
Despite increasing demands for the thermodynamic data of liquids in a wide range of science and engineering fields, there is a still a considerable lack of reliable data over a wide range of temperature ($T$) and pressure conditions. The…
First steps towards developing a new perturbation theory for molecular liquids are taken. By choosing a new form of splitting the site-site potential functions between molecules, we will get a set of atomic fluids as the reference system…
The equation of state for an ideal gas is simple, which is $P=nk_{\rm B}T$. In the case of imperfect gases where mutual interactions among the constituents are important, pressure $P$ can be expressed as the series expansion of density $n$…
Molecular dynamics simulations of miscible and partially miscible binary Lennard--Jones mixtures are used to study the dynamics and thermodynamics of vapor condensation onto a non-volatile liquid drop in the canonical ensemble. When the…