Molecular Simulation of Interfacial Processes
By: Miguel Jorge
From: Laboratory of Separation and Reaction Engineering
Faculdade de Engenharia da Universidade do Porto
At: Complexo Interdisciplinar, Anfiteatro
[2008-10-01]
Interfaces between two or more distinct phases are ubiquitous in chemical, physical or biological processes. Due to their intrinsic heterogeneity, such systems are extremely challenging for experimental studies. In this context, molecular simulation methods can provide valuable insight for understanding and, in many cases, controlling interfacial processes. This talk will focus on several examples where molecular simulation has been applied to interfacial systems. The first example deals with gas adsorption in nanoporous solids, with a particular emphasis on water adsorption in activated carbon. Using Monte Carlo simulations, one is able to establish relationships between material properties and adsorption performance, allowing for accurate predictions of multicomponent adsorption. The second example focusses on modelling of the intial stages of zeolite synthesis, using Monte Carlo on a simplified lattice model. Such a simple model is able to describe the physics of silica nanoparticle formation and yield results that are in remarkable qualitative agreement with experimental data. Sythesis of another type of materials – Periodic Mesoporous Silicas – is the motivation for the third study, which focuses on molecular dynamics simulations of cationic surfactant self-assembly, with or without silicates present in the solution. The atomistic description of the solutions provides important information into the mechanism of PMS synthesis. Finally, a detailed MD simulation study of the structure and dynamics of water/organic interfaces will be presented. A novel method for the determination of intrinsic properties of fluid interfaces was developed, yielding new information about the remarkable properties of these systems.