Journal
MOLECULAR PHYSICS
Volume 107, Issue 4-6, Pages 495-502Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970902865493
Keywords
water; molecular dynamics simulation; autoionisation; electric field fluctuations
Funding
- Austrian Science Fund (FWF) [P20942-N16]
- Science College Computational Materials Science [W004]
- University of Vienna through the University Focus Research Area Materials Science
- Austrian Science Fund (FWF) [P 20942] Funding Source: researchfish
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Electric field fluctuations play a major role in dissociation reactions in liquid water and determine its vibrational spectroscopic response. Here, we study the statistics of electric fields in liquid water using molecular dynamics computer simulations with particular focus on the strong but rare fields that drive dissociation. Our simulations indicate that the important contributions to the electric field acting on OH bonds stem from water molecules less than 7 away. Long-ranged contributions play a minor role.
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