Seyed Milad Hatamlee

Seyed Milad Hatamlee

Computational materials researcher studying nanoscale heat transfer, atomistic mechanics, and confined-fluid thermodynamics through molecular simulation and data-driven modeling.

Thermal Transport Across Gold–Silica Interfaces

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Research question

How do silica structure, interface coupling, and temperature influence heat transfer across a gold–silica interface?

My contribution

  • Used non-equilibrium molecular dynamics to compare planar gold interfaces with crystalline and amorphous silica.
  • Prepared amorphous silica structures and examined their atomic structure.
  • Extracted interfacial conductance from heat flow and the temperature discontinuity across the interface.
  • Investigated interface coupling strength and temperature, and used vibrational density-of-states analysis to interpret the trends.
  • Compared atomistic results with a diffuse mismatch model.

Principal findings

The simulations gave higher interfacial conductance for amorphous silica than crystalline silica under the studied conditions. Increasing interface coupling improved conductance before it approached a plateau. Vibrational analysis helped explain how silica structure influenced interfacial energy transfer.

This project connects atomistic interface structure with thermal resistance and illustrates the limits of simplified analytical descriptions for these interfaces.

Methods

LAMMPS classical MD and NEMD; amorphous-structure preparation; temperature-profile and heat-flow analysis; vibrational density of states; parameter sweeps; repeated simulations and analytical-model comparison.

Simulation results

Vibrational density of states of gold, crystalline silica, and amorphous silica, with a table of interfacial thermal conductance and resistance.
Vibrational density of states of gold, crystalline silica, and amorphous silica, with corresponding interfacial thermal conductance and resistance. The amorphous-silica interface exhibits higher conductance under the studied conditions.

Hatam-Lee SM, Jabbari F, Rajabpour A. Interfacial thermal conductance between gold and SiO₂: A molecular dynamics study. Nanoscale and Microscale Thermophysical Engineering, 26(1):40–51, 2022. Read the article.