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Published on: August 2, 2019
Nuclear quantum effects on structure and thermal conductivity of superionic ice
Hongyan Xiao1, Xiaoxiang Yu1,2,3, Rong Qiu1
1College of Science, National University of Defense Technology, Changsha 410073, China.
The Journal of Chemical Physics
|May 11, 2026
Summary
Nuclear quantum effects (NQEs) significantly alter superionic ice structure and enhance thermal conductivity by increasing proton convection. This provides crucial quantum corrections for modeling ice giant planets.
Area of Science:
- Planetary Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Superionic ice properties are crucial for understanding ice giant planets.
- The influence of nuclear quantum effects (NQEs) on superionic ice remains largely unknown.
- Previous models often neglect quantum mechanical aspects of protons.
Purpose of the Study:
- To systematically investigate the impact of NQEs on the structural properties of body-centered cubic superionic ice.
- To determine the effect of NQEs on the thermal transport properties of superionic ice.
- To elucidate the microscopic mechanisms behind NQE-influenced thermal transport.
Main Methods:
- Employed a deep potential model for accurate interatomic interactions.
- Utilized path-integral molecular dynamics (PIMD) simulations to incorporate NQEs.
- Analyzed structural properties using radial distribution functions and calculated thermal conductivity.
Main Results:
- NQEs cause significant structural modifications, including oxygen lattice contraction and O-H bond elongation.
- Quantum proton delocalization leads to anomalous temperature independence in O-H and H-H bond peaks.
- Quantum simulations show substantially higher thermal conductivity than classical simulations, driven by enhanced proton convection.
Conclusions:
- NQEs play a critical role in determining the structural and thermal properties of superionic ice.
- Enhanced proton convection, rather than lattice vibrations, is the dominant mechanism for heat transport under NQEs.
- This study offers essential quantum-correction insights for accurately modeling ice under extreme planetary conditions.
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