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Thermal Transport through CTAB- and MTAB-Functionalized Gold Interfaces Using Molecular Dynamics Simulations.

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  • 1251 Nieuwland Science Hall, Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, United States.

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Cetyltrimethylammonium bromide (CTAB) and 16-mercapto-hexadecyl-trimethylammonium bromide (MTAB) functionalized gold interfaces show different thermal transport properties. MTAB interfaces exhibit higher thermal conductance due to strong gold-sulfur bonding, unlike CTAB.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Nanotechnology

Background:

  • Understanding thermal transport at interfaces is crucial for nanoscale heat management.
  • Functionalization of metal surfaces with surfactants impacts their thermal properties.
  • Molecular dynamics simulations offer insights into interfacial phenomena.

Purpose of the Study:

  • To determine thermal transport coefficients, specifically interfacial thermal conductance, in functionalized gold interfaces.
  • To investigate the influence of different ligands (CTAB and MTAB) on heat transfer.
  • To explore the role of metal polarizability in thermal transport.

Main Methods:

  • Reverse nonequilibrium molecular dynamics (RNEMD) simulations were employed.
  • Planar (111, 110, 100) and spherical (r=10 Å) gold interfaces were studied.
  • A polarizable metal potential, the density-readjusted embedded atom model (DR-EAM), was utilized.

Main Results:

  • MTAB-capped interfaces showed significantly higher interfacial thermal conductance compared to CTAB-capped interfaces.
  • The strong gold-sulfur bond in MTAB facilitated efficient heat transfer.
  • CTAB acted as a barrier to heat transfer due to weak coupling with metal and solvent.

Conclusions:

  • The choice of functionalizing ligand profoundly affects interfacial thermal conductance.
  • MTAB enhances thermal transport in gold interfaces via strong metal-ligand coupling.
  • CTAB hinders thermal transport, highlighting the importance of interfacial bonding for heat dissipation.