Related papers: Corresponding states law for a generalized Lennard…
Via computer simulations of the standard binary Lennard-Jones glass former we have obtained in a systematic way a large set of close-by pairs of minima on the potential energy landscape, i.e. double-well potentials (DWP). We analyze this…
Motivated by recent experimental studies probing i) the existence of a mobile layer at the free surface of glasses, and ii) the capillary leveling of polymer nanofilms, we study the evolution of square-wave patterns at the free surface of a…
Molecular dynamic simulations for systems with $D=2,3$ Lennard-Jones-like interactions are studied. In the model, we assume that, at long distances, the two-body attractive potential decays as $r^{-\alpha}$. Thermodynamic extensivity…
A systematic investigation on vapor-liquid equilibria (VLE) of dipolar and quadrupolar fluids is carried out by molecular simulation to develop a new Helmholtz energy contribution for equations of state (EOS). Twelve two-center…
Particle motion and correlations in fluids within confined domains promise to provide challenges and opportunities for experimental and theoretical studies. We report molecular dynamics simulations of a Lennard-Jones gas mimicking argon…
Differential geometry is powerful tool to analyze the vapor-liquid critical point on the surface of the thermodynamic equation of state. The existence of usual condition of the critical point $\left( \partial p/\partial V\right) _{T}=0$…
Recently, we have proposed a new dynamic line on the phase diagram in the supercritical region. Crossing this line corresponds to the radical changes of the fluid properties. Here, we focus on the dynamics of model Lennard-Jones and…
The thermodynamic properties of the supercooled liquid state of the mW model of water show anomalous behavior. Like in real water, the heat capacity and compressibility sharply increase upon supercooling. One of the possible explanations of…
Numerical analysis of a shear layer between a cool liquid n-decane hydrocarbon and a hot oxygen gas at supercritical pressures shows that a well-defined phase equilibrium can be established. Variable properties are considered with the…
We present an analysis and discuss consequences of the strong correlations of the configurational parts of pressure and energy in their equilibrium fluctuations at fixed volume reported for simulations of several liquids in the companion…
In the context of the M\"uller-Israel-Stewart second-order theory for dissipative fluids due to Grad, we analyze the effects of thermal conduction and viscosity in heavy ion collisions. We contrast the results to those of the first-order…
The effective interaction between two planar walls immersed in a fluid is investigated by use of Density Functional Theory in the super-critical region of the phase diagram. A hard core Yukawa model of fluid is studied with special…
We report ab initio calculations of the melting curve of molybdenum for the pressure range 0-400 GPa. The calculations employ density functional theory (DFT) with the Perdew-Burke-Ernzerhof exchange-correlation functional in the projector…
The phase coexistence is illuminated with geometric views of the thermodynamic variables, according to Gibbs' choices. Quantities and relations between them are obtained. The existence of the edge of regression with tangents coincident with…
In this work, the molar volume thermal expansion coefficient of 59 room temperature ionic liquids is compared with their van der Waals volume Vw. Regular correlation can be discerned between the two quantities. An average free volume model,…
We revisit two old and apparently little known papers by Basuev [2] [3] and show that the results contained there yield strong improvements on current lower bounds of the convergence radius of the Mayer series for continuous particle…
The structural property of liquid cesium is investigated in the temperature range 900 K to 1900 K by application of semiempirical effective Lennard-Jones (8.5-4) pair potential function and employing Gillan s algorithm to solve…
We introduce static and dynamic correlation functions for the spatial densities of Lyapunov vector fluctuations. They enable us to show, for the first time, the existence of hydrodynamic Lyapunov modes in chaotic many-particle systems with…
Computational studies of liquid water and its phase transition into vapor have traditionally been performed using classical water models. Here we utilize the Deep Potential methodology -- a machine learning approach -- to study this…
We conduct molecular dynamics computer simulations of a system of Lennard-Jones particles, polydisperse in both size and mass, at a fixed density and temperature. We test for and quantify systematic changes in dynamical properties that…