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RISEquilibrium Molecular Dynamics Study of Lattice Thermal Conductivity/Conductance of Au-SAM-Au Junctions
Publisher: The American Society of Mechanical Engineers (ASME)
Abstract: In this paper, equilibrium molecular dynamics simulations were performed on Au-SAM (self-assembly monolayer)-Au junctions. The SAM consisted of alkanedithiol (–S–(CH2)n–S–) molecules. The out-of-plane ...
Ab Initio Molecular Dynamics Study of Nanoscale Thermal Energy Transport
Publisher: The American Society of Mechanical Engineers (ASME)
Abstract: Ab initio molecular dynamics, which employs density functional theory, is used to study thermal energy transport phenomena in nanoscale structures. Thermal equilibration in multiple thin layer ...