Molecular simulation of the vapor–liquid coexistence of mercury

Molecular simulation of the shear viscosity and the self-diffusion coefficient of mercury along the vapor-liquid coexistence curve.

In earlier work [G. Raabe and R. J. Sadus, J. Chem. Phys. 119, 6691 (2003)] we reported that the combination of an accurate two-body ab initio potential with an empirically determined multibody contribution enables the prediction of the phase coexistence properties, the heats of vaporization, and the pair distribution functions of mercury with reasonable accuracy. In this work we present molecu...

Molecular Simulation of the Vapor - Liquid Coexistence Curve of Methanol Monica

Several parameter sets have been presented in the literature for a three-site united-atom model for methanol. We compare the Gibbs ensemble Monte Carlo simulation results for the prediction of vapor-liquid equilibrium for the various sets. Furthermore, we present a new parameter set, which predicts phase coexistence properties of methanol with higher accuracy over a wide range of temperatures a...

Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations

Use of equilibrium and nonequilibrium molecular dynamics to determine solid-liquid phase coexistence at equilibrium

It is often difficult to determine the solid-liquid transition by conventional simulation techniques because of the computational challenges posed by two dense phases. Hansen and Verlet [Han69] reported the first molecular simulation results for solid-liquid phase coexistence. They used a thermodynamic integration algorithm that involves the accurate evaluation of free energies. The widely used...

بررسی تراکم بخار جیوه موجود در فضای کار دندانپزشکان شهر تهران

Background and Aim: Dental Amalgam is a common restorative material for posterior teeth. Because of Hg content in the composition of amalgam, during the handling of material, mercury may release as vapor in the environment. Excess amount of mercury vapor can cause serious health problems in dental personnel. The aim of this investigation was to determine mercury vapor concentration in working e...