Nanoscale Quantum Thermal Conductance at Water Interface: Green's Function Approach Based on One-Dimensional Phonon...

Area of Science:

• Condensed Matter Physics
• Quantum Mechanics
• Materials Science

Background:

• Understanding thermal transport at the nanoscale is crucial for designing new materials.
• Water's unique properties present challenges in modeling its thermal behavior.
• Quantum effects significantly influence heat transfer in molecular systems.

Purpose of the Study:

• To derive a fundamental formula for phonon transport in water.
• To evaluate quantum thermal conductance using a one-dimensional phonon model.
• To analyze phonon transmission and its dependence on molecular structure and frequency.

Main Methods:

• Utilized the nonequilibrium Green's function method for phonon transport.
• Developed a one-dimensional phonon model for H2O layers.
• Extracted dispersion curves from experimental absorption spectra (OH stretching, intermolecular modes).

Main Results:

• Calculated phonon transmission function and quantum thermal conductance.
• Observed near-unity transmission probability at acoustic and optical mode frequencies.
• Demonstrated vanishing transmission outside these bands due to quantum tunneling.
• Validated the classical limit of thermal conductance (>300 K) against literature values.

Conclusions:

• The derived formula provides a powerful tool for evaluating quantum thermal conductance in water.
• The model accurately captures phonon behavior, including quantum tunneling effects.
• The approach is extensible to complex molecular systems like proteins for thermal characterization.