We present preliminary canonical molecular dynamics (MD) and Gibbs ensemble Monte Carlo (GEMC) results for the vapour–liquid orthobaric densities of methane and propane. Computational advantages and drawbacks of both simulation methods are discussed and future work is outlined on the application of these techniques to the calculation of transport and interfacial properties. n-Alkanes are descri...

the present work is the successful extension of an improved equation of state (eos) to refrigerant fluids. the objective is the prediction of isothermal and saturated liquid densities of refrigerants. two temperature-independent parameters appearing in the modified eos are closely related to critical point properties of refrigerant fluids. our results showed that, the proposed eos can predict w...

an analytical equation of state has been previously modified by papari et al. for representing the volumetric properties of molecular fluids. however the performance of that eos has not been yet well investigated for refrigerant fluids. this study extended that equation to 19 liquid refrigerants to predict their densities at isothermal and saturated states. two temperature-independent parameter...

In this work we are concerned with the short-range screening provided by the ionic liquid dimethylimidazolium chloride near a charged wall. We study the free energy profiles (or potentials of mean force) for charged and neutral solutes as a function of distance from a charged wall. Four different wall charge densities are used in addition to a wall with zero charge. The highest magnitude of the...