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10 - Full Quantum Effects in Environmental Applications

Published online by Cambridge University Press:  24 April 2026

Enge Wang
Affiliation:
Peking University, Beijing
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Summary

This chapter begins with an introduction to how full quantum study benefits understanding the dynamic equilibrium of material composition in space and the earth environment. It then delves into the microscopic structure and dynamics of water as influenced by full quantum effects under natural conditions (i.e., near room temperature and atmospheric pressure), aiming at exploring their impact on the environment. Specific topics include the absorption and diffusion of water molecules on carbon and metal surfaces, anomalous static and dynamical isotope phenomena in bulk water, the structure and dynamic behavior of water clusters (e.g., H5O2+, H3O2−), and ion hydrates (e.g., Cl-•nH2O). It also discusses fluorine–water reaction in water and some aspects of atmospheric chemistry, including ozone formation and stability, the reaction of HOSO with NO2, and the reaction of HOSO + NO2 with H2O. In these scenarios, nuclear quantum effects influence hydrogen bond strength, water adsorption energy, proton-permeation configuration, liquid water volume, water molecule collision rate, water tunneling diffusion pathways, and inter-atomic distances, which results in unexpected properties. Regarding atmospheric chemical reactions, the chapter highlights the significant impact of nuclear quantum effects on the reaction potential energy profile, forming the basis for understanding microscopic reactions underlying air, ocean, and soil pollution.

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