Structure-mediated thermal transport of monolayer graphene allotropes nanoribbons

We report the study of the thermal transport management of monolayer graphene allotrope nanoribbons (size ∼20 × 4 nm2) by the modulation of their structures via molecular dynamics simulations. The thermal conductivity of graphyne (GY)-like geometries is observed to decrease monotonously with increasing number of acetylenic linkages between adjacent hexagons. Strikingly, by incorporating those GY or GY-like structures, the thermal performance of graphene can be effectively engineered. The resulting hetero-junctions possess a sharp local temperature jump at the interface, and show a much lower effective thermal conductivity due to the enhanced phonon–phonon scattering. More importantly, by controlling the percentage, type and distribution pattern of the GY or GY-like structures, the hetero-junctions are found to exhibit tunable thermal transport properties (including the effective thermal conductivity, interfacial thermal resistance and rectification). This study provides a heuristic guideline to manipulate the thermal properties of 2D carbon networks, ideal for application in thermoelectric devices with strongly suppressed thermal conductivity.

Thermal effect of plasmon oscillations on the tunnel current in gold nanoisland thin film at low laser intensity

The effect of plasmon oscillations on the DC tunnel current in a gold nanoisland thin film (GNITF) is investigated using low intensity P~1W/cm2 continuous wave lasers. While DC voltages (1–150 V) were applied to the GNITF, it was irradiated with lasers at different wavelengths (k¼473, 532, and 633 nm). Because of plasmon oscillations, the tunnel current increased. It is found that the tunnel current enhancement is mainly due to the thermal effect of plasmon oscillations rather than other plasmonic effects. The results are highly relevant to applications of plasmonic effects in opto-electronic devices.

Prediction of thermal expansion properties of carbon nanotubes using molecular dynamics simulations

The axial coefficients of thermal expansion (CTE) of various carbon nanotubes (CNTs), i.e., single-wall carbon nanotubes (SWCNTs), and some multi-wall carbon nanotubes (MWCNTs), were predicted using molecular dynamics (MDs) simulations. The effects of two parameters, i.e., temperature and the CNT diameter, on CTE were investigated extensively. For all SWCNTs and MWCNTs, the obtained results clearly revealed that within a wide low temperature range, their axial CTEs are negative. As the diameter of CNTs decreases, this temperature range for negative axial CTEs becomes narrow, and positive axial CTEs appear in high temperature range. It was found that the axial CTEs vary nonlinearly with the temperature, however, they decrease linearly as the CNT diameter increases. Moreover, within a wide temperature range, a set of empirical formulations was proposed for evaluating the axial CTEs of armchair and zigzag SWCNTs using the above two parameters. Finally, it was found that the absolute value of the negative axial CTE of any MWCNT is much smaller than those of its constituent SWCNTs, and the average value of the CTEs of its constituent SWCNTs. The present fundamental study is very important for understanding the thermal behaviors of CNTs in such as nanocomposite temperature sensors, or nanoelectronics devices using CNTs.

Insight into the thermal decomposition of kaolinite intercalated with potassium acetate : an evolved gas analysis

The thermal decomposition process of kaolinite–potassium acetate intercalation complex has been studied using simultaneous thermogravimetry coupled with Fourier-transform infrared spectroscopy and mass spectrometry (TG-FTIR-MS). The results showed that the thermal decomposition of the complex took place in four temperature ranges, namely 50–100, 260–320, 320–550, and 650–780 °C. The maximal mass losses rate for the thermal decomposition of the kaolinite–potassium acetate intercalation complex was observed at 81, 296, 378, 411, 486, and 733 °C, which was attributed to (a) loss of the adsorbed water, (b) thermal decomposition of surface-adsorbed potassium acetate (KAc), (c) the loss of the water coordinated to potassium acetate in the intercalated kaolinite, (d) the thermal decomposition of intercalated KAc in the interlayer of kaolinite and the removal of inner surface hydroxyls, (e) the loss of the inner hydroxyls, and (f) the thermal decomposition of carbonate derived from the decomposition of KAc. The thermal decomposition of intercalated potassium acetate started in the range 320–550 °C accompanied by the release of water, acetone, carbon dioxide, and acetic acid. The identification of pyrolysis fragment ions provided insight into the thermal decomposition mechanism. The results showed that the main decomposition fragment ions of the kaolinite–KAc intercalation complex were water, acetone, carbon dioxide, and acetic acid. TG-FTIR-MS was demonstrated to be a powerful tool for the investigation of kaolinite intercalation complexes. It delivers a detailed insight into the thermal decomposition processes of the kaolinite intercalation complexes characterized by mass loss and the evolved gases.

Thermal conductivity of configurable two-dimensional carbon nanotube architecture and strain modulation

We reported the thermal conductivity of the two-dimensional carbon nanotube (CNT)-based architecture, which can be constructed through welding of single-wall CNTs by electron beam. Using large-scale nonequilibrium molecular dynamics simulations, the thermal conductivity is found to vary with different junction types due to their different phonon scatterings at the junction. The strong length and strain dependence of the thermal conductivity suggests an effective avenue to tune the thermal transport properties of the CNT-based architecture, benefiting the design of nanoscale thermal rectifiers or phonon engineering.

Flammability and thermal properties of novel semi aromatic polyamide/organoclay nanocomposite

The development of semi aromatic polyamide/organoclays nanocomposites (PANC) is reported in this communication. New polyamide (PA) was successfully synthesized through direct polycondensation reaction between bio-based diacid and aromatic diamine. PA exhibited strong UV vis absorption band at 412 nm. Its photoluminescence spectrum showed maximum band at 511 nm in the green region. The surface modification of montmorillonite was carried out through ion-exchange reaction using 1,4-bis[4-aminophenoxy]butane (APB) as a modifier. Then PANCs containing 3 and 6 wt.% of the modified montmorillonite (MMT-APB) were prepared. Flammability and thermal properties of PA and the nanocomposites were studied by microscale combustion calorimeter (MCC), thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). TGA results in both air and nitrogen atmospheres indicated improving in thermal properties of PANCs compared to the neat PA. According to MCC analysis, a 31.6% reduction in pHRR value has been achieved by introducing 6 wt.% of the organoclay in PA matrix.

Energetic and thermal properties of tilt grain boundaries in graphene/hexagonal boron nitride heterostructures

Graphene/hexagonal boron nitride (G/h-BN) heterostructure has attracted tremendous research efforts owing to its great potential for applications in nano-scale electronic devices. In such hybrid materials, tilt grain boundaries (GBs) between graphene and h-BN grains may have unique physical properties, which have not been well understood. Here we have conducted non-equilibrium molecular dynamics simulations to study the energetic and thermal properties of tilt GBs in G/h-BN heterostructures. The effect of misorientation angles of tilt GBs on both GB energy and interfacial thermal conductance are investigated.

Enhanced interfacial thermal transport across graphene–polymer interfaces by grafting polymer chains

Thermal transport in graphene-polymer nanocomposite is complicated and has not been well understood. The interfacial thermal transport between graphene nanofiller and polymer matrix is expected to play a key role in controlling the overall thermal performance of graphene-polymer nanocomposite. In this work, we investigated the thermal transport across graphene-polymer interfaces functionalized with end-grafted polymer chains using molecular dynamics simulations. The effects of grafting density, chain length and initial morphology on the interfacial thermal transport were systematically investigated. It was found that end-grafted polymer chains could significantly enhance interfacial thermal transport and the underlying mechanism was considered to be the enhanced vibration coupling between graphene and polymer. In addition, a theoretical model based on effective medium theory was established to predict the thermal conductivity in graphene-polymer nanocomposites.

A thermal expulsion approach to homogeneous large-volume methacrylate monolith preparation; enabling large-scale rapid purification of biomolecules

Numerous efforts have been dedicated to the synthesis of large-volume methacrylate monoliths for large-scale biomolecules purification but most were obstructed by the enormous release of exotherms during preparation, thereby introducing structural heterogeneity in the monolith pore system. A significant radial temperature gradient develops along the monolith thickness, reaching a terminal temperature that supersedes the maximum temperature required for structurally homogenous monoliths preparation. The enormous heat build-up is perceived to encompass the heat associated with initiator decomposition and the heat released from free radical-monomer and monomer-monomer interactions. The heat resulting from the initiator decomposition was expelled along with some gaseous fumes before commencing polymerization in a gradual addition fashion. Characteristics of 80 mL monolith prepared using this technique was compared with that of a similar monolith synthesized in a bulk polymerization mode. An extra similarity in the radial temperature profiles was observed for the monolith synthesized via the heat expulsion technique. A maximum radial temperature gradient of only 4.3°C was recorded at the center and 2.1°C at the monolith peripheral for the combined heat expulsion and gradual addition technique. The comparable radial temperature distributions obtained birthed identical pore size distributions at different radial points along the monolith thickness.