First principles and classical molecular dynamics simulations of solvated benzene

Markus Allesch, Felice C Lightstone, Eric Schwegler, Giulia Galli

Research output: Contribution to journalArticlepeer-review

28 Scopus citations


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.

Original languageEnglish (US)
Article number014501
JournalJournal of Chemical Physics
Issue number1
StatePublished - 2008
Externally publishedYes

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics


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