Molecular Simulation of n-Octacosane–Water Mixture in Titania Nanopores at Elevated Temperature and Pressure

Abstract

The transport properties of wax and water mixtures under confinement and particularly inside catalyst nanopores is a topic of significant interest for the petrochemical industry. These mixtures are the products of the Gas-To-Liquids (GTL) process through the Fischer–Tropsch (FT) route, which experienced an increasing number of commercially viable applications over the past decades. Under reaction conditions, water is produced in high concentrations, leading to phase segregation inside the catalyst nanopores and water-assisted sintering of catalytic nanoparticles, reducing catalyst lifetime and increasing GTL operational cost. It is thus important to understand the wax–water liquid–liquid equilibrium (LLE) at reaction conditions, as it determines the maximum allowable amount of water in the FT wax. Furthermore, elucidating the phase behavior of wax–water mixture inside the nanopores, by explicit incorporation of wall effects, is essential in revealing the role of confinement on mixture phase behavior. The ...