Umbrella sampling Monte Carlo simulations are used to calculate free energy barriers to homogeneous liquid–vapor nucleation in the superheated Lennard-Jones fluid. The calculated free energy barriers decrease with increased superheating and vanish at the spinodal curve. A statistical geometric analysis reveals the existence of two types of voids: Small interstitial cavities, which are present e...

While evaporating solvent is a widely used technique to assemble nano-sized objects into desired superstructures, there has been limited work on how the assembled structures are affected by the physical aspects of the process. We present large scale molecular dynamics simulations of the evaporation-induced assembly of nanoparticles suspended in a liquid that evaporates in a controlled fashion. ...

Vapor-phase clusters from ethanol–water liquid mixtures of varying compositions, generated by sampling the binary vapor in equilibrium with the liquid mixture, were examined with the aid of a time-of-flight mass spectrometer. The variation of the mole fraction of the alcohol in the cluster beam with the liquid mole fraction was found to be identical to that of the surface concentration obtained...

A precise experimental method for studying binary vapor-liquid equilibrium is to measure total pressure (P) as a function of the mole fraction in the liquid phase (2). The mole fraction in the vapor (y) is calculated from imthermal P-x experimental data using the Gibbs-Duhem equation. A similar procedure for adsorption is to measure total mass (m) of gas adsorbed as a function of the mole fract...

Equilibrium constants for the mercuric acetate-catalyzed been determined in the liquid and vapor phase over the temperature range 30 ° 175 °C by gas chromatography analysis. A novel synthesis of the cisand trans-isomers of l,2-dimethoxyethylene is discussed. From a screening of 29 catalysts, mercuric acetate, mercuric benzoate, and mercuric salicylate were found to be favorable isomerization ca...

Isobaric vapor–liquid equilibrium (VLE) data for 2-propanol + 1-butanol, 2-propanol + 1-pentanol, 1butanol + 1-pentanol and 2-propanol + 1-butanol + 1-pentanol were measured at 101.3 kPa by using an improved Rose still. All the binary VLE data have passed the traditional area test proposed by Herington. The interaction parameters for the Wilson, NRTL and UNIQUAC equations were determined by reg...

The recovery of ethanol from aqueous solutions was studied by using supercritical carbon dioxide. At 333.2 K and 10.0 MPa, vapor /liquid equilibrium data of the mixture CO2 /ethanol /water were determined. No azeotrope was observed. Theoretical calculation of equilibrium stages was performed and compared with countercurrent column experiments. Separation of extract and solvent was optimized by ...

Molecular dynamics simulations have been employed to investigate the boiling phenomena of thin liquid films adsorbed on a nanostructured solid surface. The molecular system was comprised of the following: solid platinum wall, liquid argon, and argon vapor. A few layers of the liquid argon were placed on the nanoposts decorated solid surface. The nanoposts height was varied keeping the liquid fi...