Isotope Effects in Water: Differences of Structure, Dynamics, Spectrum, and Proton Transport between Heavy and Light Water from ReaxFF Reactive Force Field Simulations.

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 D3O+ and H3O+ 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.