Isotope Effects in Water

Differences of Structure, Dynamics, Spectrum, and Proton Transport between Heavy and Light Water from ReaxFF Reactive Force Field Simulations

Weiwei Zhang, Xing Chen, Adri Van Duin

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Investigating properties of both heavy and light water at the atomistic level is essential to understanding chemical and biological processes in aqueous solution. However, appropriately describing their difference on the nanoscale is still challenging. Employing ReaxFF reactive molecular dynamics simulations, we systematically study the structure, dynamics, and spectra of heavy and light water. With the water force field potential we developed, the different features between heavy and light water can be simulated appropriately by the classical treatment on large size and time scale. Here, we also report the structural difference between D 3 O + and H 3 O + in bulk heavy/light water. In addition, the diffusion constants of heavy and light water are successfully reproduced, and the Grotthuss hopping mechanism of proton transport in liquid water is properly described as well. It allows us to study a complex system in heavy/light aqueous environments, such as proton transport, chemical reaction, and tracing the reaction mechanism with an isotope substitute.

Original languageEnglish (US)
Pages (from-to)5445-5452
Number of pages8
JournalJournal of Physical Chemistry Letters
Volume9
Issue number18
DOIs
StatePublished - Sep 20 2018

Fingerprint

light water
heavy water
Isotopes
isotope effect
field theory (physics)
Protons
protons
Water
water
simulation
tracing
complex systems
chemical reactions
isotopes
substitutes
molecular dynamics
aqueous solutions
Molecular dynamics
Large scale systems
Chemical reactions

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Physical and Theoretical Chemistry

Cite this

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abstract = "Investigating properties of both heavy and light water at the atomistic level is essential to understanding chemical and biological processes in aqueous solution. However, appropriately describing their difference on the nanoscale is still challenging. Employing ReaxFF reactive molecular dynamics simulations, we systematically study the structure, dynamics, and spectra of heavy and light water. With the water force field potential we developed, the different features between heavy and light water can be simulated appropriately by the classical treatment on large size and time scale. Here, we also report the structural difference between D 3 O + and H 3 O + in bulk heavy/light water. In addition, the diffusion constants of heavy and light water are successfully reproduced, and the Grotthuss hopping mechanism of proton transport in liquid water is properly described as well. It allows us to study a complex system in heavy/light aqueous environments, such as proton transport, chemical reaction, and tracing the reaction mechanism with an isotope substitute.",
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AU - Chen, Xing

AU - Van Duin, Adri

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