We have used a two-temperature nonequilibrium molecular dynamics method for predicting interfacial thermal resistance across metal-nonmetal interfaces. This method is an extension of the conventional nonequilibrium molecular dynamics for the dielectric-dielectric interface, where a temperature bias is imposed and the heat current is derived. We have included the electron degree of freedom for t...

Molecular dynamics simulations are used to examine the effect of interfacial species mixing on the thermal conductivity of Stillinger-Weber Si /Si0.7Ge0.3 and Si/Ge superlattices at a temperature of 500 K. The thermal conductivity of Si /Si0.7Ge0.3 superlattices is predicted to not depend on the interfacial species mixing and to increase with increasing period length. This period length depende...

Interfacial thermal transport between offset parallel (10,10) single-wall carbon nanotubes is investigated by molecular dynamics simulation and analytical thermal modeling as a function of nanotube spacing, overlap, and length. A four order of magnitude reduction in interfacial thermal resistance is found as the nanotubes are brought into intimate contact. A reduction is also found for longer n...

Surface dynamics is sometimes used to determine the rheological properties of soft materials. In typical data analyses, surface capillary waves are included without incorporating thermal noise. A phenomenological expression for the time-dependent power spectral density has been proposed to account for thermal noise and shown to agree well with experiment. In this paper, we investigate the surfa...

In this article, we present a continuum mechanics based approach for modeling thermally induced single-nanoparticle phase transitions studied in ultrafast electron microscopy. By using coupled differential equations describing heat transfer and the kinetics of the phase transition, we determine the major factors governing the time scales and efficiencies of thermal switching in individual spin-...

The results of an extensive study of desorption in hexane (monolayer and submonolayer) and hexane/butane mixtures initially adsorbed onto the graphite basal plane is presented. Molecular dynamics (MD) simulations are utilized to carry out atomistic simulations at temperatures 300≤T≤700 for all three cases studied. Results from submonolayer and monolayer hexane indicate that the desorption energ...

Recent experiments have discovered very different thermal conductivities between the spider silk and the silkworm silk. Decoding the molecular mechanisms underpinning the distinct thermal properties may guide the rational design of synthetic silk materials and other biomaterials for multifunctionality and tunable properties. However, such an understanding is lacking, mainly due to the complex s...