Related papers: Thermodynamic and dynamic anomalies for a three di…
An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this ``inherent…
We study compressible fluid flow in narrow two-dimensional channels using a novel molecular dynamics simulation method. In the simulation area, an upstream source is maintained at constant density and temperature while a downstream…
Molecular dynamics simulation is a prominent way of analyzing the dynamic properties of a system. The molecular dynamics simulation of diffusion, an important transport property, of dilute solution of cysteine in SPCE water at five…
Relations between the thermodynamics and dynamics of supercooled liquids approaching a glass transition have been proposed over many years. The potential energy surface of model liquids has been increasingly studied since it provides a…
We perform three-dimensional direct numerical simulations of surface-driven convection near the temperature of maximum density $\tilde T_{md}$. A dynamic surface boundary condition couples heat flux through the surface to the induced…
Simulation results are presented to demonstrate electron temperature and electrical potential development in dilute and cold plasma development. The simulation method is a hybrid method which adopted fluid model for electrons due to their…
We study the dynamics of particles in a multi-component 2d Lennard-Jones (LJ) fluid in the limiting case where {\it all the particles are different} (APD). The equilibrium properties of this APD system were studied in our earlier work…
We compare theoretical and simulation results for static and dynamic properties for a model of particles interacting via a spherically symmetric repulsive ramp potential. The model displays anomalies similar to those found in liquid water,…
By molecular dynamic simulations we study a system of particles interacting through a continuous isotropic pairwise core-softened potential consisting of a repulsive shoulder and an attractive well. The model displays a phase diagram with…
We study thermodynamic processes in contact with a heat bath that may have an arbitrary time-varying periodic temperature profile. Within the framework of stochastic thermodynamics, and for models of thermo-dynamic engines in the idealized…
Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50…
The equation of state of $SU(3)$ Yang-Mills theory is investigated in the framework of a moving reference frame. Results for the entropy density, the pressure, the energy density, and the trace anomaly are presented for temperatures ranging…
In the present article we carry out a molecular dynamics study of the core-softened system and show that the existence of the water-like anomalies in this system depends on the trajectory in $P-\rho-T$ space along which the behavior of the…
We investigate the dynamics of the extended simple point charge (SPC/E) model of water in the supercooled region. The dynamics at negative pressures show a minimum in the diffusion constant $D$ when the density is decreased at constant…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
We develop a series of molecular dynamics computer simulations of liquid water, performed with a polarizable potential model, to calculate the spinodal line and the curve of maximum density inside the metastable supercooled region. After…
A broad variety of liquids conform to density scaling: relaxation times expressed as a function of the ratio of temperature to density, the latter raised to a material constant {\gamma}. For atomic liquids interacting only through simple…
The dynamics of a tagged particle immersed in a fluid of particles of the same size but different mass is studied when the system is confined between two hard parallel plates separated a distance smaller than twice the diameter of the…
Introduction of polarizability in classical molecular simulations holds the promise to increase accuracy as well as prediction power to computer modeling. To introduce polarizability in a straight-forward way one strategy is based on Drude…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…