Mechanical Properties of Two-Dimensional Metal Nitrides: Numerical Simulation Study.

It is expected that two-dimensional (2D) metal nitrides (MNs) consisting of the 13th group elements of the periodic table and nitrogen, namely aluminium nitride (AlN), gallium nitride (GaN), indium nitride (InN) and thallium nitride (TlN), have enhanced physical and mechanical properties due to the honeycomb, graphene-like atomic arrangement characteristic of these compounds. The basis for the correct design and improved performance of nanodevices and complex structures based on 2D MNs from the 13th group is an understanding of the mechanical response of their components. In this context, a comparative study to determine the elastic properties of metal nitride nanosheets was carried out making use of the nanoscale continuum modelling (or molecular structural mechanics) method.

On the Determination of Elastic Properties of Single-Walled Nitride Nanotubes Using Numerical Simulation.

In recent years, tubular nanostructures have been related to immense advances in various fields of science and technology. Considerable research efforts have been centred on the theoretical prediction and manufacturing of non-carbon nanotubes (NTs), which meet modern requirements for the development of novel devices and systems. In this context, diatomic inorganic nanotubes formed by atoms of elements from the 13th group of the periodic table (B, Al, Ga, In, Tl) and nitrogen (N) have received much research attention.

Numerical Evaluation of the Elastic Moduli of AlN and GaN Nanosheets.

Two-dimensional (2D) nanostructures of aluminum nitride (AlN) and gallium nitride (GaN), called nanosheets, have a graphene-like atomic arrangement and represent novel materials with important upcoming applications in the fields of flexible electronics, optoelectronics, and strain engineering, among others. Knowledge of their mechanical behavior is key to the correct design and enhanced functioning of advanced 2D devices and systems based on aluminum nitride and gallium nitride nanosheets. With this background, the surface Young's and shear moduli of AlN and GaN nanosheets over a wide range of aspect ratios were assessed using the nanoscale continuum model (NCM), also known as the molecular structural mechanics (MSM) approach.

A Study of the Mechanical Behaviour of Boron Nitride Nanosheets Using Numerical Simulation.

Hexagonal boron nitride (h-BN) nanosheets are attractive materials for various applications that require efficient heat transfer, surface adsorption capability, biocompatibility, and flexibility, such as optoelectronics and power electronics devices, nanoelectromechanical systems, and aerospace industry. Knowledge of the mechanical behavior of boron nitride nanosheets is necessary to achieve accurate design and optimal performance of h-BN-based nanodevices and nanosystems. In this context, the Young's and shear moduli and Poisson's ratio of square and rectangular boron nitride nanosheets were evaluated using the nanoscale continuum modeling approach, also known as molecular structural mechanics.

Numerical Simulation Study of the Mechanical Behaviour of 1D and 2D Germanium Carbide and Tin Carbide Nanostructures.

One-dimensional (nanotubes) and two-dimensional (nanosheets) germanium carbide (GeC) and tin carbide (SnC) structures have been predicted and studied only theoretically. Understanding their mechanical behaviour is crucial, considering forthcoming prospects, especially in batteries and fuel cells. Within this framework, the present study aims at the numerical evaluation of the elastic properties, surface Young's and shear moduli and Poisson's ratio, of GeC and SnC nanosheets and nanotubes, using a nanoscale continuum modelling approach.

Elastic Moduli of Non-Chiral Singe-Walled Silicon Carbide Nanotubes: Numerical Simulation Study.

Silicon carbide nanotubes (SiCNTs) have generated significant research interest due to their potential use in the fabrication of electronic and optoelectronic nanodevices and biosensors. The exceptional chemical, electrical and thermal properties of SiCNTs are beneficial for their application in high-temperature and harsh-environments. In view of the limited thermal stability of carbon nanotubes, they can be replaced by silicon carbide nanotubes in reinforced composites, developed for operations at high temperatures.

Elastic Properties of Single-Walled Phosphide Nanotubes: Numerical Simulation Study.

After a large-scale investigation into carbon nanotubes, significant research efforts have been devoted to discovering and synthesizing other nanotubes formed by chemical elements other than carbon. Among them, non-carbon nanotubes based on compounds of the elements of the 13th group of the periodic table and phosphorus. These inorganic nanotubes have proved to be more suitable candidates than carbon nanotubes for the construction of novel electronic and optical-electronic nano-devices.

Overview on the Evaluation of the Elastic Properties of Non-Carbon Nanotubes by Theoretical Approaches.

Low-dimensional structures, such as nanotubes, have been the focus of research interest for approximately three decades due to their potential for use in numerous applications in engineering and technology. In addition to extensive investigation of carbon nanotubes, those composed of elements other than carbon, the so-called non-carbon nanotubes, have also begun to be studied, since they can be more suitable for electronic and optical nano-devices than their carbon counterparts. As in the case of carbon nanotubes, theoretical (numerical and analytical) approaches have been established predominantly to study non-carbon nanotubes.

On the Determination of Elastic Properties of Single-Walled Boron Nitride Nanotubes by Numerical Simulation.

The elastic properties of chiral and non-chiral single-walled boron nitride nanotubes in a wide range of their chiral indices and diameters were studied. With this aim, a three-dimensional finite element model was used to assess their rigidities and, subsequently, elastic moduli and Poisson's ratio. An extensive study was performed to understand the impact of the input parameters on the results obtained by numerical simulation.

Mechanical Characterisation of Single-Walled Carbon Nanotube Heterojunctions: Numerical Simulation Study.

The elastic properties of single-walled carbon nanotube heterojunctions were investigated using conventional tensile, bending and torsion tests. A three-dimensional finite element model was built in order to describe the elastic behaviour of cone heterojunctions (armchair-armchair and zigzag-zigzag). This comprehensive systematic study, to evaluate the tensile, bending and torsional rigidities of heterojunctions, enabled the formulation analytical methods for easy assessment of the elastic properties of heterojunctions using a wide range of their geometrical parameters.

Mechanical Characterization of Multiwalled Carbon Nanotubes: Numerical Simulation Study.

The elastic properties of armchair and zigzag multiwalled carbon nanotubes were investigated under tensile, bending, and torsion loading conditions. A simplified finite element model of the multiwalled carbon nanotubes, without taking into account the van der Waals interactions between layers, was used to assess their tensile, bending, and torsional rigidities and, subsequently, Young's and shear moduli. Relationships between the tensile rigidity and the squares of the diameters of the outer and inner layers in multiwalled carbon nanotubes, and between the bending and torsional rigidities with the fourth powers of the diameters of the outer and inner layers, were established.

Self-assembly molecular dynamics simulations shed light into the interaction of the influenza fusion Peptide with a membrane bilayer.

Influenza virus is one of the most devastating human pathogens. In order to infect host cells, this virus fuses its membrane with the host membrane in a process mediated by the glycoprotein hemagglutinin. During fusion, the N-terminal region of hemagglutinin, which is known as the fusion peptide (FP), inserts into the host membrane, promoting lipid mixing between the viral and host membranes.