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

Thermal transport coefficients, notably the interfacial thermal conductance, were determined in planar and spherical gold interfaces functionalized with CTAB (cetyltrimethylammonium bromide) or MTAB (16-mercapto-hexadecyl-trimethylammonium bromide) using reverse nonequilibrium molecular dynamics (RNEMD) methods. The systems of interest included (111), (110), and (100) planar facets as well as nanospheres ( = 10 Å). The effect of metal polarizability was investigated through the implementation of the density-readjusted embedded atom model (DR-EAM), a polarizable metal potential.

Heat Transfer in Gold Interfaces Capped with Thiolated Polyethylene Glycol: A Molecular Dynamics Study.

Reverse nonequilibrium molecular dynamics simulations were used to study heat transport in solvated gold interfaces which have been functionalized with a low-molecular weight thiolated polyethylene glycol (PEG). The gold interfaces studied included (111), (110), and (100) facets as well as spherical nanoparticles with radii of 10 and 20 Å. The embedded atom model (EAM) and the polarizable density-readjusted embedded atom model (DR-EAM) were implemented to determine the effect of metal polarizability on heat transport properties.