Supertough MXene/Sodium Alginate Composite Fiber Felts Integrated with Outstanding Electromagnetic Interference Shielding and Heating Properties.

The development of multifunctional MXene-based fabrics for smart textiles and portable devices has garnered significant attention. However, very limited studies have focused on their structure design and associated mechanical properties. Here, the supertough MXene fiber felts composed of MXene/sodium alginate (SA) fibers were fabricated. The fracture strength and bending stiffness of felts can be up to 97.8 MPa and 1.04 N mm2, respectively. Besides, the fracture toughness of felts was evaluated using the classic Griffith theory, yielding to a critical stress intensity factor of 1.79 MPam. In addition, this kind of felt presents outstanding electrothermal conversion performance (up to 119 °C at a voltage of 2.5 V), high cryogenic and high-temperature tolerance of photothermal conversion performance (-196 to 160 °C), and excellent electromagnetic interference (EMI) shielding effectiveness (54.4 dB in the X-band). This work provides new structural design concepts for high-performance MXene-based textiles, broadening their future applications.

Dynamic Insights into the Growth Mechanisms of 2D Covalent Organic Frameworks on Graphene Surfaces.

Producing high-quality two-dimensional (2D) covalent organic frameworks (COFs) is crucial for industrial applications. However, this remains significantly challenging with current synthetic techniques. A deep understanding of the intermolecular interactions, reaction temperature, and oligomers is essential to facilitate the growth of highly crystalline COF films. Herein, molecular dynamics simulations were employed to explore the growth of 2D COFs from monomer assemblies on graphene. Our results showed that chain growth reactions dominated the COF surface growth and that van der Waals (vdW) interactions were important in enhancing the crystallinity through monomer preorganization. Moreover, appropriately tuning the reaction temperature improved the COF crystallinity and minimized the effects of amorphous oligomers. Additionally, the strength of the interface between the COF and the graphene substrate indicated that the adhesion force was proportional to the crystallinity of the COF. This work reveals the mechanisms for nucleation and growth of COFs on surfaces and provides theoretical guidance for fabricating high-quality 2D polymer-based crystalline nanomaterials.

Ultra-Strong Janus Covalent Organic Framework Membrane with Smart Response to Organic Vapor.

Vapor-driven smart Janus materials have made significant advancements in intelligent monitoring, control, and interaction, etc. Nevertheless, the development of ultrafast response single-layer Janus membrane, along with a deep exploration of the smart response mechanisms, remains a long-term endeavor. Here, the successful synthesis of a high-crystallinity single-layer Covalent organic framework (COF) Janus membrane is reported by morphology control. This kind of membrane displays superior mechanical properties and specific surface area, along with excellent responsiveness to CH2Cl2 vapor. The analysis of the underlying mechanisms reveals that the vapor-induced breathing effect of the COF and the stress mismatch of the Janus structure play a crucial role in its smart deformation performance. It is believed that this COF Janus membrane holds promise for complex tasks in various fields.

High-Strength Polycrystalline Covalent Organic Framework with Abnormal Thermal Transport Insensitive to Grain Boundary.

Grain boundaries (GBs) in two-dimensional (2D) covalent organic frameworks (COFs) unavoidably form during the fabrication process, playing pivotal roles in the physical characteristics of COFs. Herein, molecular dynamics simulations were employed to elucidate the fracture failure and thermal transport mechanisms of polycrystalline COFs (p-COFs). The results revealed that the tilt angle of GBs significantly influences out-of-plane wrinkles and residual stress in monolayer p-COFs. The tensile strength of p-COFs can be enhanced and weakened with the tilt angle, which exhibits an inverse relationship with the defect density. The crack always originates from weaker heptagon rings during uniaxial tension. Notably, the thermal transport in p-COFs is insensitive to the GBs due to the variation of minor polymer chain length at defects, which is abnormal for other 2D crystalline materials. This study contributes insights into the impact of GBs in p-COFs and offers theoretical guidance for structural design and practical applications of advanced COFs.

Ultrastretchable Helical Carbon Nanotube-Woven Film.

Helical carbon nanotube (HCNT) is regarded as one of the most promising nanomaterials due to its excellent tensile strength and superhigh stretchability. Here, a novel HCNT-woven film (HWF) is proposed, and its in-plane and out-of-plane mechanical properties are systematically investigated via molecular dynamics (MD) simulation. The MD results show that HWF possesses highly stretchable capability resulting from sliding and straightening of CNT segments, and the maximum tensile strain can reach 2113%. Furthermore, the HWF presents an obvious tensile mechanical anisotropy. The torsion failure is the main fracture mode when the HWF is stretched along the longitudinal direction. However, when the HWF is stretched along the transverse direction, the fracture is mainly caused by intertube compression. On the other hand, the HWF can dissipate large amount of kinetic energy of projectile via sliding and fracture of HCNTs, leading to high specific penetration energy. This work provides a theoretical guidance for designing and fabricating next-generation superstrong two-dimensional CNT-based nanomaterials.

A single carbon nanotube-entangled high-performance buckypaper with tunable fracture mode.

It is well known that the traditional buckypaper (BP) is composed of a certain number of short carbon nanotubes (CNTs) intertwined with each other and sliding always happens when the BP is under tensile and impact loading, which results in inferior mechanical properties compared to single CNTs. In this work, a highly-entangled single-wire BP (SWBP) structure is constructed by a modified self-avoiding random walk approach. The in-plane mechanical properties and impacting behaviors of the SWBPs with different entanglement degrees and interface frictions are systematically investigated via newly developed coarse-grained molecular dynamics (CGMD) simulation. A coarse-grained method can effectively reflect the inter-tube van der Waals (vdW) interactions and the mechanical behaviors of CNTs, including tension, bending and adhesion. In this work, from the tensile simulations of the SWBP, the results showed that the self-locking mechanism between entangled CNTs could significantly enhance the tensile resistance of the film. Besides, the mechanical properties of the SWBP are highly dependent on the entanglement degree and the interface friction between CNTs. Furthermore, two distinct fracture modes, ductile fracture and brittle fracture, are revealed, which can be efficiently controlled by changing the related friction between CNTs. From the impacting simulations, it is found that the impacting performance can be effectively tuned by adjusting the entanglement degree of the film. In addition, the kinetic energy of the projectile could be rapidly dissipated through the stretching and bending of CNTs in the SWBP. This work provides an in-depth understanding of the effect of interface friction and entanglement degree on the mechanical properties of the buckypaper and provides a reference for the preparation of strong CNT-based micromaterials.

High Impact Resistance of 2D MXene with Multiple Fracture Modes.

Two-dimensional (2D) transition metal carbides/nitrides (MXenes) are promising nanomaterials due to their remarkable mechanical and electrical properties. However, the out-of-plane mechanical properties of MXene under impact loading remain unclear. Here, particular impact-resistant fracture behaviors and energy dissipation mechanisms of MXene were systemically investigated via molecular dynamics (MD) simulation. Specifically, it was found that the specific penetration energy of MXene exceeds most conventional impact-resistant materials, such as aluminum and polycarbonate. Two kinds of novel energy dissipation mechanisms, including radial fracture and crushed fracture under different impact velocities, are revealed. In addition, the sandwiched atomic-layer structure of MXene can deflect cracks and restrain their propagation to some extent, enabling the cracked MXene to retain remarkable resistance. This work provides in-depth insights into the impact-resistance of MXene, laying a foundation for its future applications.

Multiple Impact-Resistant 2D Covalent Organic Framework.

Exploring and designing two-dimensional (2D) nanomaterials for armor-piercing protection has become a research focus. Here, by molecular dynamics simulation, we revealed that the ultralight monolayer covalent organic framework (COF), one kind of novel 2D crystalline polymer, possesses superior impact-resistant capability under high-velocity impact. The calculated specific penetration energy is much higher than that of other traditional impact-resistant materials, such as steel, poly(methyl methacrylate), Kevlar, etc. It was found that the hexagonal nanopores integrated by polymer chains have large deformation compatibility resulting from flexible torsion and stretching, which can remarkably contribute to the energy dissipation. In addition, the deformable nanopores can effectively restrain the crack propagation, enable COF to resist multiple impacts. This work uncovers the extreme dynamic responses of COF under high-velocity impact and provides theoretical guidance for designing superstrong 2D polymer-based crystalline nanomaterials.