Molecular Simulation of Liquid Interfaces
By: Natália Cordeiro
From: FCUP
At: Instituto de Investigação Interdisciplinar, Anfiteatro
[2011-12-06]
Starting by a general introduction to fluid interfaces, a quick review of the insights that have been obtained by applying molecular simulation methods to gather a detailed understanding of the structural and dynamics properties of such systems will be given. Special emphasis will be paid to the present available methods that allow for an intrinsic analysis of fluid interfaces. Then, several results attained by the author’s group will be presented. They include finding the best intrinsic analysis method for identifying the true set of interfacial molecules, the calculation of density profiles, molecular orientations, interfacial tensions, and diffusion coefficients, among others.