Proton quantum dynamics in high-pressure ice VII across superionic transition
编号:48 访问权限:仅限参会人 更新:2026-04-23 16:09:11 浏览:4次 特邀报告

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摘要
The existence of superionic ice has been confirmed in previous experiments, which holds significant implications for building accurate model and understanding evolutionary processes of ice giant planets. However, the proton diffusion mechanism in such systems, where a solid oxygen lattice coexists with freely diffusive protons, remains poorly understood. Here, by combining machine learning with path-integral molecular dynamics simulations, we uncover the quantum dynamical mechanism of proton diffusion in ice VII and VII''. Even at high temperature and pressure, nuclear quantum effects remain significant and lead to an increase in the critical temperature of superionic transition. This arises from the interplay between cooperative and cage effects, where nuclear quantum effects cause the latter one to dominate over the former one. Our work provides fundamental microscopic insights into the dynamic nature of superionic systems.
关键词
superionic ice,proton diffusion,nuclear quantum effect,path integral molecular dynamics
报告人
Xiaoxiang Yu
Associate professor Natianal University of Defense Technology

稿件作者
Xiaoxiang Yu Natianal University of Defense Technology
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重要日期
  • 05月12日

    2026

    会议日期

  • 04月15日 2026

    初稿截稿日期

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