First principles and classical molecular dynamics simulations of solvated benzene.
We have performed extensive ab initio and classical molecular dynamics (MD) simulations of benzene in water in order to examine the unique solvation structures that are formed. Qualitative differences between classical and ab initio MD simulations are found and the importance of various technical simulation parameters is examined. Our comparison indicates that nonpolarizable classical models are not capable of describing the solute-water interface correctly if local interactions become energetically comparable to water hydrogen bonds. In addition, a comparison is made between a rigid water model and fully flexible water within ab initio MD simulations which shows that both models agree qualitatively for this challenging system.
Allesch
Markus
M
Department of Theoretical and Computational Physics, Graz University of Technology, 8010 Graz, Austria. allesch2@llnl.gov
Lightstone
Felice C
FC
Schwegler
Eric
E
Galli
Giulia
G