An insight into thermal properties of BC3-graphene hetero-nanosheets: a molecular dynamics study

Simulation of thermal properties of graphene hetero-nanosheets is a key step in understanding their performance in nano-electronics where thermal loads and shocks are highly likely. Herein we combine graphene and boron-carbide nanosheets (BC3N) heterogeneous structures to obtain BC3N-graphene hetero-nanosheet (BC3GrHs) as a model semiconductor with tunable properties. Poor thermal properties of such heterostructures would curb their long-term practice. BC3GrHs may be imperfect with grain boundaries comprising non-hexagonal rings, heptagons, and pentagons as topological defects. Therefore, a realistic picture of the thermal properties of BC3GrHs necessitates consideration of grain boundaries of heptagon-pentagon defect pairs. Herein thermal properties of BC3GrHs with various defects were evaluated applying molecular dynamic (MD) simulation. First, temperature profiles along BC3GrHs interface with symmetric and asymmetric pentagon-heptagon pairs at 300 K, ΔT = 40 K, and zero strain were compared. Next, the effect of temperature, strain, and temperature gradient (ΔT) on Kaptiza resistance (interfacial thermal resistance at the grain boundary) was visualized. It was found that Kapitza resistance increases upon an increase of defect density in the grain boundary. Besides, among symmetric grain boundaries, 5–7–6–6 and 5–7–5–7 defect pairs showed the lowest (2 × 10–10 m2 K W−1) and highest (4.9 × 10–10 m2 K W−1) values of Kapitza resistance, respectively. Regarding parameters affecting Kapitza resistance, increased temperature and strain caused the rise and drop in Kaptiza thermal resistance, respectively. However, lengthier nanosheets had lower Kapitza thermal resistance. Moreover, changes in temperature gradient had a negligible effect on the Kapitza resistance.

Effects of Graphene Oxidation on Interaction Energy and Interfacial Thermal Conductivity of Polymer Nanocomposite: A Molecular Dynamics Approach

Interfacial characteristics of polymer nanocomposites represent a crucial aspect to understand their global properties and to evaluate the interaction between nanofillers and matrix. In this work we used a molecular dynamics (MD) approach to characterize the interfacial region at the atomistic scale of graphene-based polymer nanocomposites. Three different polymer matrixes were considered, polylactic acid (PLA), polypropylene (PP) and epoxy resin (EPO), which were reinforced with three types of graphene fillers: pristine graphene (G), graphene oxide (GO) and reduced graphene oxide (rGO). In particular, the compatibility of the nanofillers in polymer matrixes were evaluated in terms of the interaction energy, while the interfacial thermal resistance (Kapitza resistance) between matrices and fillers was calculated with a nonequilibrium molecular dynamics (NEMD) method. Results showed that the oxidation degree plays an important role on the studied properties of the interfacial region. In particular, it was observed that the Kapitza resistance is decreased in the oxidized graphene (GO and rGO), while interaction energy depended on the polarity of the polymer matrix molecules and the contribution of the Coulombic component.

Understanding the abnormal thermal behavior of nanofluids through infrared thermography and thermo-physical characterization

Nanofluids (NFs) are colloidal suspensions of nanoparticles (NPs) within a base fluid. Unlike conventional mixtures, NFs exhibit dramatically enhanced properties, such as an abnormal increase in heat capacity at low concentration of NPs (e.g., Cp values 30% higher than the base material value). Understanding the thermo-physical behavior of NFs is essential for their application as thermal energy storage systems. In this study, we analyze a sodium nitrate ionic system containing 1 wt%, 3 wt% and 7 wt% of SiO2 NPs with different techniques like infrared thermography, infrared spectroscopy and differential scanning calorimetry (DSC) in order to shed light on the mechanism behind the increase of Cp. The themographies reveal the presence of a colder layer on top of the NF with 1 wt% of NPs whereas this layer does not appear at higher concentrations of NPs. The IR spectrum of this foamy top layer evidences the high amount of SiO2 bonds suggesting the clustering of the NPs into this layer linked by the nitrate ions. The linking is enhanced by the presence of hydroxyls in the NPs’ surface (i.e., hydroxilated NPs) that once mixed in the NF suffer ionic exchange between OH− and NO3− species, leading to O2–Si–O–NO2 species at the interface where a thermal boundary resistance or Kapitza resistance appears (RT = 2.2 m2 K kW−1). Moreover, the presence of an exothermic reactive processes in the calorimetry of the mixture with 1 wt% of NPs evidences a reactive process (ionic exchange). These factors contribute to the heat capacity increase and thus, they explain the anomalous behavior of the heat capacity in nanofluids.

Thermal Conductance of Nanoparticles: A Study of Phonon Transport in Functionalized Nanodiamond Suspensions

Nanoparticle additives, with their anomalous thermal conductivity, have attracted attention in research and industry as a novel mode of enhancing the heat transfer mediums. Most studies conducted on nanoparticle suspensions in liquids, pastes, or composites at present have relied on constitutive relations using properties of the bulk substance and of the nanoparticle to explain the effective thermal conductivity. In order to utilize nanoparticles in real world engineering applications, chemical functionalization of the surface of the nanoparticle is frequently employed, either to suspend in liquid applications or to stabilize in arrays. In this study, we have sought to explain the underlying mechanisms of thermal conductivity enhancement taking into consideration the nanoscale effects, such as phonon transport in the nanoparticle coupled with vibrational modes of the surface functional molecules, in order to tailor the functional groups not only for suspension stability but also for minimizing Kapitza resistance at the surface of the nanoparticle. Density functional theory simulations in SIESTA and equilibrium transport theory analysis via GOLLUM2 were used in tandem to evaluate the thermal transport at the nanoparticle to surface ligand junction. By treating the nanoparticle surface and the polymer or acid coating as distinct homogeneous substrates, a model for thermal conductivity becomes more tractable.