Yanan Xu

Surface functionalization on the thermal conductivity of graphene–polymer nanocomposites

Exploring thermal transport in graphene–polymer nanocomposite is significant to its applications with better thermal properties. Interfacial thermal conductance between graphene and polymer matrix plays a critical role in the improvement of thermal conductivity of graphene–polymer nanocomposite. Unfortunately, it is still challenging to understand the interfacial thermal transport between graphene nanofiller and polymer matrix at small material length scale. To this end, using nonequilibrium molecular dynamics (NEMD) simulations, we investigate the interfacial thermal conductance of graphene–polyethylene (PE) nanocomposite. The influence of functionalization with hydrocarbon chains on the interfacial thermal conductance of graphene–polymer nanocomposites was studied, taking into account the effects of model size and thermal conductivity of graphene. An analytical model is also used to calculate the thermal conductivity of nanocomposite. The results are considered to contribute to the development of new graphene–polymer nanocomposites with tailored thermal properties.

Nanoindentation study of the mechanical behavior of TiO2 nanotube arrays

Titanium dioxide (TiO2) nanotube arrays are attracting increasing attention for use in solar cells, lithium-ion batteries, and biomedical implants. To take full advantage of their unique physical properties, such arrays need to maintain adequate mechanical integrity in applications. However, the mechanical performance of TiO2 nanotube arrays is not well understood. In this work, we investigate the deformation and failure of TiO2 nanotube arrays using the nanoindentation technique. We found that the load–displacement response of the arrays strongly depends on the indentation depth and indenter shape. Substrate-independent elastic modulus and hardness can be obtained when the indentation depth is less than 2.5% of the array height. The deformation mechanisms of TiO2 nanotube arrays by Berkovich and conical indenters are closely associated with the densification of TiO2 nanotubes under compression. A theoretical model for deformation of the arrays under a large-radius conical indenter is also proposed.

Atomic resolution of structural changes in elastic crystals of copper (II) acetylacetonate

Single crystals are typically brittle, inelastic materials. Such mechanical responses limit their use in practical applications, particularly in flexible electronics and optical devices. Here we describe single crystals of a well-known coordination compound-copper(II) acetylacetonate-that are flexible enough to be reversibly tied into a knot. Mechanical measurements indicate that the crystals exhibit an elasticity similar to that of soft materials such as nylon, and thus display properties normally associated with both hard and soft matter. Using microfocused synchrotron radiation, we mapped the changes in crystal structure that occur on bending, and determined the mechanism that allows this flexibility with atomic precision. We show that, under strain, the molecules in the crystal reversibly rotate, and thus reorganize to allow the mechanical compression and expansion required for elasticity and still maintain the integrity of the crystal structure.

Atomistic investigation into the mechanical behaviour of crystalline and amorphous TiO2 nanotubes

Titanium dioxide (TiO2) nanotubes are appealing to research communities due to their excellent functional properties. However, there is still a lack of understanding of their mechanical properties. In this work, we conduct molecular dynamics (MD) simulations to investigate the mechanical behaviour of rutile and amorphous TiO2 nanotubes. The results indicate that the rutile TiO2 nanotube has a much higher Youngs modulus (∼800 GPa) than the amorphous one (∼400 GPa). Under tensile loading, rutile nanotubes fail in the form of brittle fracture but significant ductility (up to 30%) has been observed in amorphous nanotubes. This is attributed to a unique ‘repairing’ mechanism via bond reconstruction at under-coordinated sites as well as bond conversion at over-coordinated sites. In addition, it is observed that the fracture strength of rutile nanotubes is strongly dependent on their free surfaces. These findings are considered to be useful for development of TiO2 nanostructures with improved mechanical properties.

Cu nanoparticles supported on graphitic carbon nitride as an efficient electrocatalyst for oxygen reduction reaction

High active and cost-effective electrocatalysts for the oxygen reduction reaction (ORR) are essential components of renewable energy technologies, such as fuel cells and metal/air batteries. Herein, we propose that ORR active Cu/graphitic carbon nitride (Cu/g-CN) electrocatalyst can be prepared via a facile hydrothermal reaction in the present of the ionic liquid (IL) bis(1-hexadecyl-3-methylimid- azolium) tetrachlorocuprate[(C 16 mim) 2 CuCl 4 ] and protonated g-CN. The as-prepared Cu/g-CN showed an impressive ORR catalytic activity that a 99 mV positive shift of the onset potential and 2 times kinetic current density can be clearly observed, comparing with the pure g-CN. In addition, the Cu/g-CN revealed better stability and methanol tolerance than commercial Pt/C (HiSPECTM 3000, 20%). Therefore, the proposed Cu/g-CN, as the inexpensive and efficient ORR electrocatalyst, would be a potential candidate for application in fuel cells.

CCDC 1529014: Experimental Crystal Structure Determination

Related Article: Anna Worthy, Arnaud Grosjean, Michael C. Pfrunder, Yanan Xu, Cheng Yan, Grant Edwards, Jack K. Clegg, John C. McMurtrie|2017|Nature Chemistry|||doi:10.1038/nchem.2848

CCDC 1529012: Experimental Crystal Structure Determination

Related Article: Anna Worthy, Arnaud Grosjean, Michael C. Pfrunder, Yanan Xu, Cheng Yan, Grant Edwards, Jack K. Clegg, John C. McMurtrie|2017|Nature Chemistry|||doi:10.1038/nchem.2848

CCDC 1529021: Experimental Crystal Structure Determination

Related Article: Anna Worthy, Arnaud Grosjean, Michael C. Pfrunder, Yanan Xu, Cheng Yan, Grant Edwards, Jack K. Clegg, John C. McMurtrie|2017|Nature Chemistry|10|65|doi:10.1038/nchem.2848

CCDC 1529040: Experimental Crystal Structure Determination

Related Article: Anna Worthy, Arnaud Grosjean, Michael C. Pfrunder, Yanan Xu, Cheng Yan, Grant Edwards, Jack K. Clegg, John C. McMurtrie|2017|Nature Chemistry|10|65|doi:10.1038/nchem.2848

Thermal transport in graphene-polymer nanocomposites

Graphene-polymer nanocomposites have attracted considerable attention due to their unique properties, such as high thermal conductivity (~3000 W mK-1), mechanical stiffness (~ 1 TPa) and electronic transport properties. Relatively, the thermal performance of graphene-polymer composites has not been well investigated. The major technical challenge is to understand the interfacial thermal transport between graphene nanofiller and polymer matrix at small material length scale. To this end, we conducted molecular dynamics simulations to investigate the thermal transport in graphene-polyethylene nanocomposite. The influence of functionalization with hydrocarbon chains on the interfacial thermal conductivity was studied, taking into account of the effects of model size and thermal conductivity of graphene. The results are considered to contribute to development of new graphene-polymer nanocomposites with tailored thermal properties.