Heat and mass transfer take place in a large number of processes. These phenomena are encountered in systems comprised of two or more phases, in which at least one of them is a mixture of many chemical species. The predictability of such multiphase and multicomponent systems plays a major role in the efficient design and operation of equipment and processes, where CFD has been frequently applied successfully over the past decade. Modeling multicomponent flow remains a challenge in relation to both micro or macro systems. In. this study, simulations were carried out with the commercial code ANSYS (R) CFD (FLUENT (R)), version 14.0, and customized functions developed to predict the equilibrium compositions and temperature of a vapor-liquid system. A preliminary study on a binary mixture (water/air) was conducted in order to validate the results obtained with the commercial code using the data obtained from a standard psychrometric chart. In addition, simulations were carried out for a mixture of four pure hydrocarbons (methane, n-pentane, n-hexane and n-octane). Thus, a complete multicomponent mass transfer theory, based on Maxwell-Stefan's equations, was applied as a customized function code, which can be used to calculate high flux corrections and the convective mass flux. The results were verified with predicted values obtained using the steady-state process simulator PRO/II (R), version 8.2. (C) 2014 Elsevier Ltd. All rights reserved.