A structure-dynamics relationship enables prediction of the water hydrogen bond exchange activation energy from experimental data.

ABSTRACT: It has long been understood that the structural features of water are determined by hydrogen bonding (H-bonding) and that the exchange of, or "jumps" between, H-bond partners underlies many of the dynamical processes in water. Despite the importance of H-bond exchanges there is, as yet, no direct method for experimentally measuring the timescale of the process or its associated activation energy. Here, we identify and exploit relationships between water's structural and dynamical properties that provide an indirect route for determining the H-bond exchange activation energy from experimental data. Specifically, we show that the enthalpy and entropy determining the radial distribution function in liquid water are linearly correlated with the activation energies for H-bond jumps, OH reorient

SUBMITTER: Piskulich ZA 

PROVIDER: S-EPMC10848719 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature