Monte Carlo and Multiphase Equilibria
Molecular Dynamics was not my first contact with computer simulations. It started with Monte Carlo algorithms and the development of a way to use the Gibbs Ensemble Monte Carlo method to describe multiphase equilibria with more than two phases.
MolPhys1997 PAC1999 MolPhys1999
The development of CL&P
Agílio Pádua and myself developed a systematic atomistic force field for ionic liquids that has been widely used worldwide in the past decade. The original atomistic and non-polarizable forcefield has been updated in 2019 to account for polarizability.
JPCB2004 TCA2012 JTCT2019
Nano segregation in Ionic Liquids
This was one of the first structural insights obtained by modeling series of ionic liquids using the CL&P force field. The color-coded representation of the polar and non-polar regions of ionic liquids developed at the time is still very popular.
JPCB2006 JMST2010 JPCB2014
Ionic Liquids in the gas phase
Luís Paulo Rebelo led the group at ITQB that showed that ionic liquids can be distilled. My contribution in this topic both precedes and follows the groundbreaking Nature article and includes theoretical calculations concerning the gas phase.
Nature2006 JACS2007 JPCB2011
