Some recent results of molecular dynamics simulations of the condensation/evaporation and velocity distribution of n-dodecane (C12H26), the closest approximation to Diesel fuel, at a liquid-vapour interface in equilibrium state are briefly described. It is shown that molecules at the liquid surface need to gain relatively large translational energy to evaporate. Vapour molecules with large tran...

Due to the adverse effect of CO2 from fossil fuel combustion on the earth’s ecosystems, the most cost effective method for CO2 capture is an important area of research. The predominant process for CO2 capture currently employed by industry is chemical absorption in amine solutions. A dynamic model for the deabsorption process was developed with Monoethanolamine solution. Henry’s law was used fo...

A fast time-varying discharge model with safety system capabilities has been extended to handle the accidental release of multi-component mixtures. Previously the model could only handle pure components or “pseudo-component” mixtures, but the new multi-component model carries out vapour-liquid equilibrium (VLE) calculations. This allows accurate predictions of the phase envelope between a mixtu...

The interest in phase equilibrium and thermophysical properties of mixtures containing long chain hydrocarbons is increasing. Despite the industrial interest of these systems, the available experimental data are scarce, while new models are required. Corresponding States Theory has been used with success for the estimation of properties of pure components and mixtures of small molecules. This w...

We study a three-dimensional system of self-propelled Lennard-Jones particles using Brownian dynamics simulations. Using recent theoretical results for active matter, we calculate the pressure and report equations of state for the system. Additionally, we chart the vapour-liquid coexistence and show that the coexistence densities can be well described using simple power laws. Lastly, we demonst...

Monte Carlo calculations in the Gibbs ensemble are reported for pure quadrupolar Lennard-Jones fluids. The vapour-liquid equilibrium curves, critical temperatures, and critical densities are calculated for various quadrupolar strengths (e*’ = Q’/Eu’ = 1.0, 1.5, 2.0 and 2.5). It is shown that as the quadrupolar strength increases both the critical temperature and the critical density increase. C...