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The outstanding properties of transition metal dichalcogenide (TMD) monolayers and their van der Waals (vdW) heterostructures, arising from their structure and the modified electron-hole Coulomb interaction in two-dimension, make them…
The prospect of RNA nanotechnology is increasing because of its numerous potential applications especially in medical science. The spherical Nanodiamonds (NDs) are becoming popular because of their lesser toxicity, desirable mechanical,…
Different atomistic registry between the layers forming the inner and outer nanotubes can form one-dimensional (1D) van der Waals (vdW) moir\'e superlattices. Unlike the two-dimensional (2D) vdW moir\'e superlattices, effects of 1D vdW…
Dielectric nanoresonators have been shown to circumvent the heavy optical losses associated with plasmonic devices, however they suffer from less confined resonances. By constructing a hybrid system of both dielectric and metallic…
In this work we study the reinforcement of polymers by mechanically interlocked derivatives of single-walled carbon nanotubes (SWNTs). We compare the mechanical properties of fibers made of polymers and of composites with pristine…
Carbon nanotube (CNT)-polymer composites are widely engineered using surface coatings and chemical treatments to improve interfacial bonding and load transfer. It has been suggested in the nanocomposite literature that nanotube curvature,…
Atomically thin one dimensional (1D) van der Waals wires of transition metal monochalocogenides (TMMs) have been anticipated as promising building blocks for integrated nanoelectronics. While reliable production of TMM nanowires has eluded…
We present a study on the quantum transport properties of chemically functionalized metallic double-walled carbon nanotubes (DWNTs) with lengths reaching the micrometer scale. First-principles calculations evidence that, for coaxial tubes…
Carbon nanotube (CNT) wires approach copper's specific conductivity and surpass carbon fiber's strength, with further improvement anticipated with greater aspect ratios and incorporation of dopants with long-range structural order.…
Carbon nanotubes (CNT) have been recently proposed as stabilizers against grain growth that can happen even at low temperature inputs in nano-crystalline and ultrafine-grained materials obtained by severe plastic deformation. In this study,…
Single-walled carbon nanotube encapsulated in boron nitrite nanotube (SWCNT@BNNT) is a novel nanomaterial with a one-dimensional van der Waals (1D-vdW) heterostructure. In this paper, we demonstrated that the SWCNT@BNNT has an enhanced…
While one of the most promising applications of carbon nanotubes (CNTs) is to enhance polymer orientation and crystallization to achieve advanced carbon fibers, the successful realization of this goal has been hindered by the insufficient…
In this work we use density functional theory (DFT) calculations to benchmark empirical potentials for the interaction between nickel and sp$^2$ bonded carbon nanoparticles. These potentials are then used in order to investigate how Ni…
The susceptibility to delamination is one of the main concerns in fiber reinforced polymer composites (FRPs). This work demonstrates improvements of 60% in Mode-I fracture toughness after integration of thin (~30 micron), continuous veils…
Corrosion is an inevitable phenomenon that is inherent in metals and even though there has been significant research on this subject, no ideal protection has been discovered to fully prevent corrosion. However, methods such as using…
There is enormous recent interest in weak, van der Waals-type (vdW) interactions due to their fundamental relevance for two-dimensional materials and the so-called vdW heterostructures. Tackling this problem using computer simulation is…
This study sequentially investigates the enhancement of fracture behavior in adhesive joints. Initially, mechanical sanding techniques were explored, revealing significant improvements of 55% in fracture energy and 38% in load-bearing…
The phenomena of pronounced electron-electron and electron-phonon interactions in one-dimensional (1D) systems are ubiquitous, which are well described by frameworks of Luttinger liquid, Peierls instability and concomitant charge density…
Van der Waals materials enable the construction of atomically sharp interfaces between compounds with distinct crystal and electronic properties. This is dramatically exploited in moir\'e systems, where a lattice mismatch or twist between…
The interactions between carbon nanotubes (CNTs) and metal adatoms as well as metal contacts are studied by means of ab initio electronic structure calculations. We show that the electronic properties of a semiconducting (8,4) CNT can be…