nanocomposite materials, including noble metal nanoparticles embedded in a dielectric host medium, are interesting because of their optical properties linked to surface plasmon resonance phenomena. for studding of nonlinear optical properties and/or energy transfer process, these materials may be excited by ultrashort pulse laser with a temporal width varying from some femtoseconds to some hund...

The thermal conductivity of a system consisting of square-well particles has been determined by the extension of the Enskog formula of the hard-sphere model to square-well fluid. The approach is the same as applied for the diffusion coefficients and shear viscosity of square-well fluid. The addition of an attractive part in the hard-sphere potential such as square-well potential remains insensi...

The thermal conductivity is calculated with the Helfand-moment method in the Lennard-Jones fluid near the triple point. The Helfand moment of thermal conductivity is here derived for molecular dynamics with periodic boundary conditions. Thermal conductivity is given by a generalized Einstein relation with this Helfand moment. The authors compute thermal conductivity by this new method and compa...

In this work, thermal transport in nanocrystalline materials is studied using large-scale equilibrium molecular dynamics simulation. Nanocrystalline materials with different grain sizes are studied to explore how and to what extent the size of nanograins affects the thermal conductivity and specific heat. Substantial thermal conductivity reduction is observed and the reduction is stronger for n...

In this work, we report the heat rectifying capability of α-helices. Using molecular dynamics simulations we show an increased thermal diffusivity in the C-Terminal to N-Terminal direction of propagation. The origin of this effect seems to be a function of the particular orientation of the hydrogen bonds stabilizing these α-helices. Our results may be relevant for the design of thermal rectific...

The thermal conductivity of a solid thin film was investigated by using two nonequilibrium molecular dynamics (NEMD) methods and changing the calculation conditions. Solid argon was selected as a target material because it has a typical Lennard-Jones (L-J) potential; hence, there was no need to consider the contribution by free electrons to a thermal conductivity. The results were not influence...

Fluids are important components in heat transfer systems. Understanding heat conduction in liquids at the atomic level would allow better design of liquids with specific heat transfer properties. However, heat transfer in molecular chain liquids is a complex interplay between heat transfer within a molecule and between molecules. This thesis studies the contribution of each type of atomic inter...

A coupled molecular dynamics (MD)-stochastic model has been developed for predicting the thermal conductivity of a hypothetical water based Zn-nanofluid taking into account the heat transfer during and after collision of the nanoparticles with the heat source. The model has predicted a somewhat lower enhancement in thermal conductivity of water based Zn-nanofluid compared to water based Cu-nano...

We use molecular dynamics simulations to calculate the thermal conductivity of single polyethylene chains employing both the Green-Kubo approach and a modal decomposition method. Although bulk polyethylene is a thermal insulator, our results suggest that the thermal conductivity of an individual polymer chain can be very high, even divergent in some cases. Our results suggest that polymers can ...

Large reversible changes of thermal conductivity are induced by mechanical stress, and the corresponding device is a key element for phononics applications. We show that the thermal conductivity κ of ferroic twinned thin films can be reversibly controlled by strain. Nonequilibrium molecular dynamics simulations reveal that thermal conductivity decreases linearly with the number of twin boundari...