Diamond Nanothread

Diamond Nanothread.

Diamond nanothreads (DNTs) are one-dimensional, fully sp³-bonded carbon nanostructures resulting of covalent bonding between stacked benzene molecules in a crystal, induced by application of high pressure, as demonstrated in experiments. In this work, we used classical Molecular Dynamics simulations to propose the synthesis of analogous two- and three-dimensional porous nanostructures, which we named diamond nanomeshes (DNM) and diamond nanofoams (DNF), consistently to the definition of DNTs, and computed some of their structural and mechanical properties. Two different approaches toward creation of such materials are proposed. One of them consists in interconnecting finite domains of conventional DNTs, achieved through partial surface dehydrogenation and subsequent C-C covalent bonding. The other approach considers that the formation of sp³ C-C bonds between stacked benzene molecules under high pressure could be extended to polycyclic aromatic hydrocarbon (PAH) molecules, generating crosslinked DNT-like structures. Different atomic configurations can be achieved by varying the morphology of DNTs used in their construction, the PAH molecules, and the nature of the DNT covalent interconnections. The resulting materials exhibit an interesting combination of mechanical strength, flexibility, lightness, high porosity and high specific surface area, enabling potential applications in reinforced nanocomposites, gas storage/separation, sensors, among others.

One-dimensional diamond nanothread (DNT) has drawn intensive research interests and become a promising candidate for nanocomposites reinforcement. This paper explores the mechanical properties of DNT reinforced poly (methyl methacrylate) (PMMA) composite under tensile deformationvia molecular dynamics simulation. The study shows that the Young's modulus and yielding stress of PMMA composite are enhanced by 85% and 15% with the incorporation of DNT. Remarkably, DNT which is a hydrogenated carbon nanotube (CNT) is proved to strengthen PMMA composite more effectively than CNT for a similar structure. The outstanding strengthening of DNT is attributed to interfacial interaction and mechanical interlocking between DNT and PMMA matrix. A pull-out simulation is conducted to examine the interfacial shear strength of DNT-PMMA interface and comparison studies are made with that of CNT-PMMA interface. The results reveal that DNT has higher load transference within PMMA composite than CNT, by presenting 34% above CNT in interfacial shear strength. It is also demonstrated that DNT morphology can significantly affect the interfacial interaction and mechanical interlocking with PMMA matrix, leading to distinguished reinforcement efficiency for PMMA composite. These findings will shed light to DNT application in nanocomposites and provide an important insight into reinforcing mechanism.

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