Recombination of Autodissociated Water Ions in a Nanoscale Pure Water Droplet.

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Tác giả: Yixiang Cao, William A Goddard, Frances A Houle, Soonho Kwon, Prabhat Prakash

Ngôn ngữ: eng

Ký hiệu phân loại: 621.20422 Hydraulic-power technology

Thông tin xuất bản: United States : Journal of the American Chemical Society , 2025

Mô tả vật lý:

Bộ sưu tập: NCBI

ID: 180403

The recombination of water ions has diverse scientific and practical implications, ranging from acid-base chemistry and biological systems to planetary environments and applications in fuel cell and carbon conversion technologies. While spatial confinement affects the physicochemical properties of water dynamics, its impact on the recombination process has rarely been studied. In this work, we investigate the dynamics of water, the water ion distribution, and the ion recombination process in water droplets as a function of droplet size through molecular dynamics simulations and adaptive quantum mechanical/molecular mechanical calculations. We compare the dynamics of recombination in water droplet sizes ranging from 100 to 18 000 waters, both in their interiors and on their surfaces. We found that the self-diffusion of water dramatically decreases in droplets with a diameter below 2.2 nm. Using a classical RexPoN force-field, we found that the ions in 1000 H
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