Related papers: Computational study of interactions between ionize…
This computational study investigates glyphosate adsorption mechanisms on hydroxyl-functionalized carbon nanotubes (CNTs) as an alternative approach for environmental remediation. Single-walled CNTs with (10,0) zigzag chirality were…
Carbon nanostructures are promising materials to improve the performance of current gas separation membrane technologies. From the molecular modeling perspective, an accurate description of the interfacial interactions is mandatory to…
In the present study, we report a systematic study of doping/ admixing of carbon nanotubes (CNTs) in different concentrations in MgB2. The composite material corresponding to MgB2+ x at.%CNTs (35 at.% > x > 0 at.%) have been prepared by…
Black phosphorus is not stable when it is exposed to air. When covered or terminated by single layer carbon atoms, such as graphene carbon nanotube, it is more strongly protected in the rapid degradation than the bare black phosphorus.…
The atomistic simulations of carbon nanotube (CNT) - carbon reinforced composite material are reported. The studied composite samples were obtained by impregnating certain amounts of CNTs (3,3) and (6,6) into pristine graphite matrix. The…
Transformation of carbon dioxide into carbon nanotubes, CNTs, by electrolysis in molten carbonates provides a low cost route to extract and store this greenhouse gas. CNTs are more stable, compact and valuable than fuels or other CO2…
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,…
We study the interface between carbon nanotubes (CNTs) and surface-deposited titanium using electron microscopy and photoemission spectroscopy, supported by density functional calculations. Charge transfer from the Ti atoms to the nanotube…
Ability to encapsulate molecules is one of the outstanding features of nanotubes. The encapsulation alters physical and chemical properties of both nanotubes and guest species. The latter normally form a separate phase, exhibiting…
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…
In this work, a coarse-grained (CG) model of carbon nanotube (CNT) reinforced polymer matrix composites is developed. A distinguishing feature of the CG model is the ability to capture interactions between polymer chains and nanotubes. The…
This research investigates the adsorption characteristics of carbon nanobelts (CNB) and Mobius carbon nanobelts (MCNB) interacting with various greenhouse gases, including NH3, CO2, CO, H2S, CH4, CH3OH, NO2, NO, and COCl2. The study employs…
Carbon nanotube fibers are materials with an exceptional combination of properties, including higher toughness than carbon fibers, electrical conductivity above metals, large specific surface area (250 $\frac{m^2}{g}$) and high…
We present ab initio calculations on the band structure and density of states of single wall semiconducting carbon nanotubes with high degrees (up to 25%) of B, Si and N substitution. The doping process consists of two phases: different…
C2CNT (Carbon dioxide to carbon nanotube) cement plants have been introduced and analyzed which provide a significant economic incentive to eliminate the massive CO2 greenhouse gas emissions of current plants and serves as a template for…
When elaborating the biosensor based on single-walled carbon nanotubes (SWNTs), it is necessary to solve such an important problem as the immobilization of a target biomolecule on the nanotube surface. In this work, the enzyme (glucose…
The assembly of aligned carbon nanotubes (CNT) into fibers (CNTF) is a convenient approach to exploit and apply the unique physico-chemical properties of CNTs in many fields. CNT functionalization has been extensively used for their…
Fluid and ionic transport at nanoscale recently highlighted a wealth of exotic behaviours. However, the artificial nanofluidic devices are still far from the advanced functionalities existing in biological systems, such as electrically and…
Carbon nanotubes exhibit many unique intrinsic physical and chemical properties and have been intensively explored for biological and biomedical applications. In this review, we summarize the main results of our and other groups in this…
With the surge of research in quantum information, the issue of producing entangled states has gained prominence. Here, we show that judiciously bringing together two systems of strongly interacting electrons with vastly differing ground…