Tuning the polymer thermal conductivity through structural modification induced by MoS bilayers.

The present work refers to a physical and structural study of nanoconfined polymers in polymer-MoS nanocomposites as a function of MoS-MoS interlayer distance. We applied reverse nonequilibrium molecular dynamics (RNEMD) simulations to investigate the thermal conductivity () of polyamide oligomers confined by MoS bilayers. The results of this study indicate that thermal conductivity of polymer can be considerably enhanced when polymer chains are confined by MoS sheets, this behavior is more pronounced by charged surfaces.

Dissolution and conformational behavior of functionalized cellulose chains in the bulk, aqueous and non-aqueous media: A simulation study.

In the present study, we employ all-atom molecular dynamics simulations to investigate the dynamic behaviors and structural properties of the native and modified cellulose chains in the bulk, aqueous, and organic media. Particular attention has been directed to the role of different hydrophobic and hydrophilic functional groups as linear and branched aliphatic and also cyclic pendent groups on the solubility and packing of the cellulose chain. The various properties related to density profile, mean squared displacement, intramolecular entropy, radius of gyration, and radial distribution function were calculated.

Interfacial thermal transport and structural preferences in carbon nanotube-polyamide-6,6 nanocomposites: how important are chemical functionalization effects?

We employ reverse nonequilibrium molecular dynamics simulations to investigate the interfacial heat transfer in composites formed by an ungrafted or a grafted carbon nanotube which is surrounded by oligomeric polyamide-6,6 chains. The structural properties of the polymer matrix and the grafted chains are also studied. The influence of the grafting density, the length of the grafted chains as well as their chemical composition on the interfacial thermal conductivity (λi) are in the focus of our computational study.

Transversal thermal transport in single-walled carbon nanotube bundles: influence of axial stretching and intertube bonding.

Using reverse nonequilibrium molecular dynamics simulations the influence of intermolecular bridges on the thermal conductivity (λ) in carbon nanotube (CNT) bundles has been investigated. The chosen cross linkers (CH2, O, CO) strengthen the transversal energy transport relative to the one in CNT bundles without bridges. The results showed that λ does not increase linearly with the linker density.