Twisted van der Waals heterostructures were recently found to possess unique physical properties, such as superconductivity in magic angle bilayer graphene. Owing to the nonhomogeneous stacking, the energy of twisted van der Waals heterostructures are often higher than their AA or AB stacking counterpart, therefore, fabricating such structures remains a great challenge in experiments. On the other hand, one dimensional (1D) coaxial van der Waals structures has less freedom to undergo phase transition, thus offer opportunity for fabricating the 1D cousin of twisted bilayer graphene. In this work, we show by molecular dynamic simulations that graphene nanoribbons can self-assemble onto the surface of carbon nanotubes driven by van der Waals interactions. By modifying the size of the carbon nanotubes or graphene nanoribbons, the resultant configurations can be controlled. Of particular interest is the formation of twisted double walled carbon nanotubes whose chiral angle difference can be tuned, including the 1.1° magic angle. Upon the longitudinal unzipping of such structures, twisted bilayer graphene nanoribbons can be obtained. As the longitudinal unzipping of carbon nanotubes is a mature technique, we expect the strategy proposed in this study to stimulate experimental efforts and promote the fast growing research in twistronics.

Exploring new reverse osmosis (RO) membranes that break the permeability-selectivity trade-off rule is the ultimate goal in seawater desalination. Both nanoporous monolayer graphene (NPG) and carbon nanotube (CNT) channels have been proposed to be promising candidates for this purpose. From the perspective of membrane thickness, both NPG and CNT can be classified into the same category, as NPG is equivalent to the thinnest CNT. While NPG has the advantage of a high water flux rate and CNT is excellent at salt rejection performance, a transition is expected in practical devices when the channel thickness increases from NPG to infinite-sized CNTs. By employing molecular dynamics (MD) simulations, we find that as the thickness of CNT increases, the water flux diminishes but the ion rejection rate increases. These transitions lead to optimal desalination performance around the cross-over size. Further molecular analysis reveals that this thickness effect originates from the formation of two hydration shells and their competition with the ordered water chain structure. With the increase in CNT thickness, the competition-dominated ion path through CNT is further narrowed. Once above this cross-over size, the highly confined ion path remains unchanged. Thus, the number of reduced water molecules also tends to stabilize, which explains the saturation of the salt rejection rate with the increasing CNT thickness. Our results offer insights into the molecular mechanisms of the thickness-dependent desalination performance in a one-dimensional nanochannel, which can provide useful guidance for the future design and optimization of new desalination membranes.

Bilayer graphene exhibits intriguing physical and mechanical properties that are suitable for advanced electronic device applications. By introducing a new degree of freedom through interlayer twisting, exotic phenomena such as superconductivity can arise. However, in practical experiments, manual manipulation is often required to fabricate such a configuration and therefore, scaled production of magic angle bilayer graphene is challenging. In this work, we propose utilizing the grain boundaries and accompanying localized out-of-plane deformation in graphene to facilitate twisted bi-layer graphene formation. Based on molecular dynamics simulations, the structure folding process along the boundary line is examined where a lower energetic cost is found. Once stabilized, the folded bilayer structure shows twist angles that differ visibly from the conventional AA or AB stacking modes and can achieve twist angles close to the 1.1° magic angle. This observation suggests a potential novel strategy for synthesizing stable twisted bilayer graphene or other two dimensional van der Waals heterostructures with greater efficiency.

Phenine nanotubes (PNTs) have recently been synthesized as a promising new one-dimensional material for high-performance electronics. The periodically distributed vacancy defects in PNTs result in novel semiconducting properties, but may also compromise their mechanical properties. However, the role of these defects in modifying the structural and mechanical properties is not yet well understood. To address this, we conducted systematic molecular dynamics simulations investigating the structural evolution and mechanical responses of PNTs under various conditions. Our results demonstrated that the twisting of linear carbon chains in both armchair and zigzag PNTs led to interesting structural transitions, which were sensitive to chiralities and diameters. Additionally, when subjected to tensile and compressive loading, PNTs’ cross-sectional geometry and untwisting of linear carbon chains resulted in distinct mechanical properties compared to carbon nanotubes. Our findings provide comprehensive insights into the fundamental properties of these new structures while uncovering a new mechanism for modifying the mechanical properties of one-dimensional nanostructures through the twisting–untwisting of linear carbon chains.

Graphene nanoplatelets (GNPs) have significant potential as reinforcement agents in metallic materials. Understanding the interfacial structure between GNPs and an aluminum matrix (AlM) is crucial for this composite (GNPs/AlMC) design and application. Studies on the effects of heat treatment on the interfacial character and its influence on mechanical properties at the atomic scale are, therefore, of high importance. This study presents molecular dynamics simulations investigating the effects of heat treatment on the interfacial structural evolution between GNPs and AlM and how such behavior tunes mechanical performance. The results show that the number of interfacial bonds increases significantly when the heat treatment temperature reaches 900 K, below which it stays at low level. Compared with the heat treatment temperature, the pressure has less effect on the interfacial bonds of GNPs/AlMCs. Moreover, defective GNPs with pores at certain heat treatment temperatures promote the formation of Al-C bonds at the interface and improve the mechanical properties of GNPs/AlMCs. These findings underscore the potential for utilizing heat treatment and defect engineering to improve interfacial bonding and achieve improved mechanical performance in GNPs/AlMCs.