Related papers: Unlike Lennard-Jones Parameters for Vapor-Liquid E…
This paper studies physical aging by computer simulations of a 2:1 Kob-Andersen binary Lennard-Jones mixture, a system that is less prone to crystallization than the standard 4:1 composition. Starting from thermal-equilibrium states, the…
We stress the importance of the circa 20 parameters in the Standard Model, which are not fixed by the model but only determined experimentally, as a window to the physics beyond the Standard Model. However, it is a tiny window in as far as…
We consider in this review the statistical mechanical description of a very general microscopic lattice model of a compressible and interacting multi-component mixture of linear polymers of fixed lengths. The model contains several…
First-principles Markov Chain Monte Carlo sampling is used to investigate uncertainty quantification and uncertainty propagation in parameters describing hydrogen kinetics. Specifically, we sample the posterior distribution of thirty-one…
Evidence for capillary waves at a liquid/vapor interface are presented from extensive molecular dynamics simulations of a system containing up to 1.24 million Lennard-Jones particles. Careful measurements show that the total interfacial…
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…
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…
When a fluid is constrained to a fixed, finite volume, the conditions for liquid-vapor equilibrium are different from the infinite volume or constant pressure cases. There is even a range of densities for which no bubble can form, and the…
Within the coexistence region between liquid and vapor the equilibrium pressure of a simulated fluid exhibits characteristic jumps and plateaus when plotted as a function of density at constant temperature. These features exclusively…
Liquid-gas equilibrium is considered using the global isomorphism with the Ising-like (lattice gas) model. Such an approach assumes the existence of the order parameter in terms of which the symmetry of binodal is restored not only in the…
Equilibrium molecular dynamics simulation and the Green-Kubo formalism were used to calculate self-diffusion coefficient, shear viscosity, and thermal conductivity for 38 different dipolar two-center Lennard-Jones fluids along the bubble…
Employing simplified models in computer simulation is on the one hand often enforced by computer time limitations but on the other hand it offers insights into the molecular properties determining a given physical phenomenon. We employ this…
Heavy neutral leptons (HNLs) are hypothetical particles proposed as a potential explanation for neutrino oscillations and the generation of the baryon asymmetry in the Universe. This paper focuses on HNLs with masses significantly above the…
The recent theoretical prediction by Maimbourg and Kurchan [arXiv:1603.05023] that for regular pair-potential systems the virial potential-energy correlation coefficient increases towards unity as the dimension $d$ goes to infinity is…
The crucial problem for better understanding the nature of glass transition and related relaxation phenomena is to find proper interrelations between molecular dynamics and thermodynamics of viscous systems. To gain this aim the recently…
Monte Carlo simulations within the grand canonical ensemble are used to obtain the joint distribution of density and energy fluctuations $p_L(\rho,u)$ for two model fluids: a decorated lattice gas and a polymer system. In the near critical…
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…
A recently proposed density-dependent van der Waals model, with only $4$ free parameters adjusted to fix binding energy, saturation density, symmetry energy, and incompressibility, is analyzed under symmetric and asymmetric nuclear matter…
We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the…
Previous works for a liquid suddenly contacting a gas at a supercritical pressure show the coexistence of both phases and the generation of diffusion layers on both sides of the liquid-gas interface due to thermodynamic phase equilibrium. A…