Water-silica force field for simulating nanodevices

Eduardo R. Cruz-Chu, Aleksei Aksimentiev, Klaus J Schulten

Research output: Contribution to journalArticlepeer-review

Abstract

Amorphous silica is an inorganic material that is central for many nanotechnology appplications, such as nanoelectronics, microfluidics, and nanopore sensors. To use molecular dynamics (MD) simulations to study the behavior of biomolecules interacting with silica, we developed a force field for amorphous silica surfaces based on their macroscopic wetting properties that is compatible with the CHARMM force field and TIP3P water model. The contact angle of a water droplet on a silica surface served as a criterion to tune the intermolecular interactions. The resulting force field was used to study the permeation of water through silica nanopores, illustrating the influence of the surface topography and the intermolecular parameters on permeation kinetics. We find that minute modeling of the amorphous surface is critical for MD studies, since the particular arrangement of surface atoms controls sensitively electrostatic interactions between silica and water.

Original languageEnglish (US)
Pages (from-to)21497-21508
Number of pages12
JournalJournal of Physical Chemistry B
Volume110
Issue number43
DOIs
StatePublished - Nov 2 2006

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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