DFT-based finite element analysis of compressive response in armchair phosphorene nanotubes.

In this paper, the finite element method is utilized to evaluate the behavior of the armchair phosphorene nanotubes under the compressive loading. The energy equations of the molecular and structural mechanics are used to obtain the elemental properties. The critical compressive forces of various armchair phosphorene nanotubes are computed with clamped-clamped and clamped-free boundary conditions. Results show that the stability of armchair phosphorene nanotubes increases with increasing nanotube aspect ratio, particularly under clamped-clamped boundary conditions. Finally, the buckling mode shapes of armchair phosphorene nanotubes under different boundary conditions are compared. Our work offers valuable insights into how these nanotubes respond to mechanical stress, helps determine elemental properties, and investigates the effects of nanotube geometry and different boundary conditions on their stability. This knowledge has broad applications in fields like nanotechnology, materials science, and nanomechanics, advancing the understanding of nanoscale materials and their potential for various practical uses.

Vibrational analysis of double-walled silicon carbide nano-cones: a finite element investigation.

A three-dimensional finite element model is used to investigate the vibrational properties of double-walled silicon carbide nano-cones with various dimensions. The dependence of the vibrational properties of double-walled silicon carbide nano-cones on their length, apex angles and boundary conditions are evaluated. Current model consists a combination of beam and spring elements that simulates the interatomic interactions of bonding and nonbonding. The Lennard-Jones potential is employed to model the interactions between two non-bonding atoms. The fundamental frequency and mode shape of the double-walled silicon carbide nano-cones are calculated.

Analyzing fine scaling quantum effects on the buckling of axially-loaded carbon nanotubes based on the density functional theory and molecular mechanics method.

In this paper, the quantum effects of fine scaling on the buckling behavior of carbon nanotubes (CNTs) under axial loading are investigated. Molecular mechanics and quantum mechanics are respectively utilized to study the buckling behavior and to obtain the molecular mechanics coefficients of fine-scale nanotubes. The results of buckling behavior of CNTs with different chiralities with finite and infinite dimensions are given, and a comparison study is presented on them. The differences between finite and infinite nanotubes reflect the quantum effects of fine scaling on the buckling behavior. In addition, the results show that the dimensional changes highly affect the mechanical properties and the buckling behavior of CNTs to certain dimensions. Moreover, dimensional changes have a significant effect on the critical buckling strain. Beside, in addition to the structure dimensions, the arrangement of structural and boundary atoms have a major influence on the buckling behavior.

On the mechanical properties and fracture analysis of polymer nanocomposites reinforced by functionalized silicon carbide nanotubes: A molecular dynamics investigation.

The mechanical characteristics of reinforced polymer nanocomposites with Hydrogen (H)- and Fluorine (F)-functionalized silicon carbide nanotubes (H-and F-fSiCNTs) are investigated herein using molecular dynamics (MD) simulations. The effects of covalent functionalization and chirality of SiCNT, and diverse polymer materials on Young's modulus, maximum stress, and strain to the failure point, as well as strain energy are studied. The results reveal that by increasing the functionalization degree, the maximum stress, maximum strain, elastic modulus, and strain energy decrease. The tensile strength of polymer nanocomposites containing SiCNT is higher than that of pure polymer and polymers containing functionalized silicon carbide nanotubes (fSiCNTs). It is also found that the incorporation of fSiCNT into the polymer matrix (fSiCNT/polymer) gives rise to a considerable improvement in the ultimate strength of nanocomposites compared to the pure polymer. Polymer nanocomposites reinforced by armchair SiCNTs and fSiCNTs withstand higher maximum stresses and possess less longitudinal Young's modulus as compared to the same systems comprising zigzag nanotubes. In every percent of functionalization, the zigzag F-fSiCNT/polymer tends to have a higher Young's modulus as compared to the zigzag H-fSiCNT/polymer. Similarly, the armchair F-fSiCNTs incorporated into the polyethylene (PE) matrix (F-fSiCNTs/PE) are stiffer than the armchair H-fSiCNTs/PE in each weight of functionalization. Moreover, the armchair fSiCNTs/polymer nanocomposites show higher storage of strain energy in comparison with their zigzag counterparts.

High velocity impact analysis of free-free carbon nanotubes.

In the present work, molecular dynamics (MD) simulations are used to investigate the impact behavior of single-walled carbon nanotubes (SWCNTs) with free boundary conditions in two directions, i.e. vertical and horizontal. To consider the effect of consecutive impacts, the number of carbon nanotubes (CNTs) participated in simulations is chosen from two to five in a row. MD results show that adding the number of impacts increases the magnitude of energy loss in both mentioned directions and reduces the maximum impact force in horizontal cases. In addition, by increasing the velocity of striker CNT from 1 km/s to the maximum value which causes any fracture, the effect of initial velocity on the impact properties and also the ultimate initial velocity for each model are investigated. It is demonstrated that the energy loss and the maximum value of impact force increase as the initial velocity of the striker increases. Also, it is found that the impact strength in the vertical direction is higher than that of the horizontal one, while the horizontal CNTs perform better in the absorption of impact energy. Moreover, for all models, the fracture mechanism of CNTs resulting from the impact process is represented and the procedure of failure is explained.

Fundamental frequency analysis of endohedrally functionalized carbon nanotubes with metallic nanowires: a molecular dynamics study.

The endohedral functionalization of carbon nanotubes (CNTs) with nanowires (NWs), i.e., NWs@CNTs, has been the center of attention in a lot of research due to the applications of NWs@CNTs in nanoelectronic devices, heterogeneous catalysis, and electromagnetic wave absorption. To this end, based on the classical molecular dynamics (MD) simulations, the effect of four pentagonal structures of encapsulated metallic nanowires (mNWs), namely the eclipsed pentagon (E), the deformed staggered pentagon (Ds), staggered pentagon (S), and staggered pentagonal structure without the monatomic chain passing through the centers of the parallel pentagons (R) configurations on the vibrational behavior of CNTs, is investigated. Also, the effects of geometrical parameters such as length and radius of CNTs on the natural frequencies of simulated models are explored. The results illustrate that by increasing the length, the natural frequency of pure CNTs and mNWs@CNTs decreases. In a similar length, mNWs@CNTs possess lower natural frequencies compared to the pure CNTs. According to the results, the highest and lowest natural frequencies are calculated by inserting the S structure of sodium NW and Ds structure of aluminum NW inside their proper armchair CNT, i.e., Na-S NW@ (9,9) CNT and Al-Ds NW@ (7,7) CNT, respectively.

On the derivation of coefficient of Morse potential function for the silicene: a DFT investigation.

In this paper, the structural and mechanical properties of silicene are investigated by the density functional theory calculations. To calculate Young's, bulk, and shear moduli and Poisson's ratio of the silicene, the optimized unit cells containing two atoms are proposed and the effect of chirality on the elastic properties of silicene is examined. It is shown that the silicene has an isotropic behavior, while graphene has an anisotropic behavior. The results showed that calculated moduli for the silicene are significantly lower than those of graphene in zigzag and armchair directions, while Poisson's ratio of silicene is higher than that of graphene. The paper describes one common type of inharmonic interatomic potentials used for constructing nonlinear models of the material using the modified Morse potential function. Using this concept, the effects of chirality on dissociation energy, inflection point, and coefficients of the modified Morse potential function are studied. Comparison of the cutoff distance value in the modified Morse potential showed that inflection point values for the armchair and zigzag graphene are highly direction-dependent, whereas these values have negligible difference for silicene.

Mechanical properties of group IV single-walled nanotubes: a finite element approach based on the density functional theory.

In this article, the density functional theory is applied to characterize the mechanical properties of single-walled nanotubes of group IV of the periodic table. These materials include carbon nanotube, silicon nanotube, germanium nanotube, and stanene nanotube. (10,10) armchair nanotube is selected for the investigation. By establishing a link between potential energy expressions in molecular and structural mechanics, a finite element approach is proposed for modeling nanotubes. In the proposed model, the nanotubes are considered as an assemblage of beam elements. Young's modulus of the nanotubes is computed by the proposed finite element model. Young's modulus of carbon, silicon, germanium, and tin nanotubes are obtained as 1029, 159.82, 83.23, and 83.15 GPa, respectively, using the density functional theory. Also, the finite element approach gives the values as 1090, 154.67, 85.2, and 82.6 GPa, respectively. It is shown that the finite element model can predict the results of the density functional theory with good accuracy.

Torsional buckling analysis of MWCNTs considering quantum effects of fine scaling based on DFT and molecular mechanics method.

In this paper, quantum and molecular mechanics are used to study the quantum effects of fine scaling on the buckling strength of multi-walled carbon nanotubes (MWCNTs), as well as the effects of changes in length, diameter, chirality, wall number and length-to-diameter ratio of the structure under torsional loading. To this end, the total potential energy of the system is calculated with the consideration of both bond stretching and bond angular variations. The density functional theory (DFT) along with the generalized gradient approximation (GGA) function is used to obtain the relevant elastic constants of the nanotubes. The study shows that the quantum effects of fine scaling cause more buckling strength of the structure against external torsional loadings. Also, with any longitudinal change as well as the changes in the structural arrangement that reduce the quantum effects of fine scaling, the strength of the structure decreases sharply.

A DFT-based finite element approach for studying elastic properties, buckling and vibration of the arsenene.

A finite element model is developed to modeli the arsenene nanosheet. To obtain the element properties, which are used to represent As-As bonds in the structure of the arsenene, first principle calculation is used. The developed model is then used to compute Young's modulus, critical compressive force and the fundamental frequency of the arsenene nanosheet with different geometrical parameters. It is seen that the employed finite element model can be efficiently used to predict surface Young's modulus of the arsenene. Furthermore, larger arsenene nanosheets have larger surface Young's modulus. In the next step, the critical compressive forces of the arsenene nanosheet under different boundary conditions are computed. It is seen that the influence of the boundary conditions has higher impact on the bunking force of the smaller arsenenes nanosheets. Finally, investigating the vibrational characteristics of the arsenene nanosheets revealed that increasing the horizontal side length at a constant vertical side length leads to a reduction in the fundamental natural frequency.

A molecular dynamics study on the buckling behavior of single-walled carbon nanotubes filled with gold nanowires.

Molecular dynamics (MD) simulations are carried out to study the buckling of pure gold nanowires (GNWs) and hybrid GNWs@single-walled carbon nanotubes (SWCNTs). The effects of geometrical parameters and endohedral filling of SWCNTs on the critical buckling force are taken into consideration. Two different types of GNWs, namely multi-shell and pentagonal GNWs, with various structures are considered. The results illustrate that the buckling force of the pure GNWs is less than those of the pure SWCNTs and hybrid structures. Also, GNWs possess higher buckling forces by increasing their cross-section area. It is observed that enclosing the GNWs by SWCNTs improves the mechanical behaviors of both CNTs and GNWs. In hybrid multi-shell GNWs@SWCNTs, by increasing the radius, the effect of encapsulation on the buckling force is more remarkable. It can be seen that the encapsulation of pentagonal GNWs has a slightly more effect on the buckling behavior than the encapsulation of multi-shell GNWs. Moreover, it is found out that by increasing the length, the buckling force decreases.

Anosmia as a prominent symptom of COVID-19 infection.

According to WHO recommendations, everyone must protect themselves against Coronavirus disease 2019 (COVID-19), which will also protect others. Due to the lack of current effective treatment and vaccine for COVID-19, screening, rapid diagnosis and isolation of the patients are essential (1, 2). Therefore, identifying the early symptoms of COVID-19 is of particular importance and is a health system priority. Early studies from COVID-19 outbreak in China have illustrated several non-specific signs and symptoms in infected patients, including fever, dry cough, dyspnea, myalgia, fatigue, lymphopenia, and radiographic evidence of pneumonia (3, 4). Recently, a probability of association between COVID-19 and altered olfactory function has been reported in South Korea, Iran, Italy, France, UK and the United States (5-8). However, to our knowledge, the definite association between COVID-19 and anosmia has not been published.

Evaluation of the Morse potential function coefficients for germanene by the first principles approach.

In this paper, first principles calculations are used to investigate atomic structure and mechanical properties of germanene nanosheet. By applying uniaxial and biaxial tensile strains as well as shear strain, the tensile and shear properties of the germanene nanosheet, including Young's and bulk moduli, Poisson's ratio, and shear moduli are computed. Furthermore, the parameters of the modified Morse potential function are calculated for Ge-Ge interaction in the germanene nanosheet. Also, the mechanical behavior of germanene nanosheet is studied under tensile loading at large strains extended to the plastic range. Based on the simulations, Young's modulus of the armchair and zigzag germanene nanosheet are computed as 52.8 and 49.9N/m, respectively. Besides, the values of Poisson's ratio of the armchair and zigzag germanene nanosheet are obtained as 0.35 and 0.29, respectively.

Ameliorating effects of biochar on photosynthetic efficiency and antioxidant defence of Phragmites karka under drought stress.

Biochar (BC) has been reported to improve growth and drought resistance in many plants. However, adequate information on the drought resistance mechanism mediated of BC on Phragmites karka, a bioenergy plant, is not available. The impact of BC addition (0%, 0.75% and 2.5%) on plant growth and physiology of P. karka under drought was assessed. Soil water-holding capacity and soil water content were significantly improved with 0.75% BC as compared with the un-amended controls. This resulted in improved plant performance under drought conditions. An increase of parameters, such as plant fresh and dry biomass, root to shoot ratio and root mass fraction, was paralleled by an increase of chlorophyll content, net photosynthesis rate and water use efficiency of plants. Plants treated with 0.75% BC experienced less oxidative stress due to higher photosystem II efficiency and stimulated activity of antioxidant defense systems. Our results demonstrate that soil amendment with 0.75% BC allow the potential energy plant P. karka to grow in an arid habitat.

Tensile characteristics of carbene-functionalized CNTs subjected to physisorption of polymer chains: a molecular dynamics study.

Tensile properties such as Young's modulus and ultimate tensile force are important properties in understanding the characteristics of nanocomposites. Besides, the importance of functionalization methods in modification of the unique mechanical and elastic properties of carbon nanotubes (CNTs) is being widely recognized. In this paper, the tensile properties of CNTs functionalized with carbene under physisorption of polymer chains, i.e., aramid and polyketone chains, are investigated by using a series of molecular dynamics (MD) simulations. The results illustrated that Young's modulus of carbene-functionalized CNTs (cfCNTs) decreases by rising the weight percentage of carbene. By contrast, Young's modulus of cfCNTs under physisorption of polymer chains (cfCNTs/polymers) increases as the carbene weight rises. In a particular carbene weight, Young's modulus of cfCNTs/polymers decreases by increasing the chains of non-covalent functional groups. Moreover, it is shown that similar to Young's modulus, ultimate tensile force of cfCNTs reduces by increasing the weight percentage of carbene whereas the ultimate tensile force of cfCNTs/polymers has an increasing trend with raising the carbene weight.

Interfacial properties of 3D metallic carbon nanostructures (T6 and T14)-reinforced polymer nanocomposites: A molecular dynamics study.

Herein, the interfacial properties of new three-dimensional (3D) configurations of metallic carbon, namely T6 and T14, incorporated to different polymer matrices (T6 and T14@polymers) are studied using molecular dynamics (MD) simulations. The effects of two types of shape models for T6 and T14, i.e. beam- and plate-like models, various square cross-sectional areas for the reinforcements, pull-out velocity and polymer structure on the interaction energy and pull-out force of final system are investigated. The results reveal that the interfacial resistance of the system is improved by imposing a high pull-out velocity to the nanofillers. For each pull-out velocity, the effect of beam-like T6 and T14@polycarbonate (beam-like T6 and T14@PC) on increasing average pull-out force is more remarkable than that of similar models surrounded by polypropylene (PP). The beam- and plate-like structures@polymers possess the lowest and highest interfacial resistance, respectively. As the aspect ratio (length-to-width ratio) of nanofillers changes from the lowest value to the highest one, the average pull-out force decreases. The average pull-out force of plate-like T6@polymers is higher than their plate-like T14 counterparts. Besides, higher absolute values of interaction energy in plate-like T6 and T14@polymers in comparison with others imply that the load-carrying capacity from the surrounding matrix to the plate-like nanofillers is significantly increased.

On the mechanical stability and buckling analysis of carbon nanotubes filled with ice nanotubes in the aqueous environment: A molecular dynamics simulation approach.

In this article, molecular dynamics (MD) simulations are utilized to investigate the buckling behavior of carbon nanotubes (CNTs) containing ice nanotubes in the vacuum and aqueous environment. The obtained results show that unlike the critical strain, the critical buckling load of CNT containing ice nanotube is higher than that of pure CNT in the vacuum. It is also indicated that the sensitivity of critical buckling load and the critical strain of CNT containing ice nanotube to the variation of length decreases when the nanostructure is subjected to the aqueous environment. Additionally, it is observed that the calculated critical buckling load and the critical strain of CNTs filled with ice nanotubes in the aqueous environment are respectively larger and smaller than those obtained in the vacuum. It is further observed that CNTs lose their symmetric buckling mode shape as they are filled with ice nanotubes in the vacuum. The results of these simulations can be used as a benchmark for further studies in designing novel potential applications such as proton electronic-based nanoelectromechanical systems (NEMS).

Influence of polyethylene cross-linked functionalization on the interfacial properties of carbon nanotube-reinforced polymer nanocomposites: a molecular dynamics study.

The average pull-out force and interaction energy of polyethylene (PE) cross-linked functionalized carbon nanotubes (cfCNTs) embedded in polymer matrices (PE-cfCNTs@polymers) was studied using molecular dynamics (MD) simulations. Accordingly, the pull-out process of PE-cfCNTs from inside polymer matrices, i.e., Aramid and PE, was performed under displacement control. The results obtained were compared with those of pure carbon nanotube (CNT) incorporated into polymer matrices (pure CNT@polymers). The influence on the pull-out force and interaction energy between the CNT and polymer of the structure of polymer matrices, the weight percentage and two types of distribution patterns of cross-linked PE chains, namely mapped and wrapped, was investigated. The results indicate that the structure of the polymers and distribution patterns of cross-linked PE chains strongly affect important parameters related to interfacial properties. The average pull-out force of mapped and wrapped PE-cfCNTs@polymers increases as the weight of attached PE chains on the CNT surface increases. The effect of wrapped structures on increasing the pull-out force is greater than that of the mapped configurations. Also, the PE-cfCNTs@polymers show higher average pull-out forces than those of their pure counterparts. As the CNT pulls out from the polymer matrix, an approximately linear reduction in the absolute value of interaction energy with the pull-out displacement is observed. However, this trend is changed to some extent by imposing instability through the wrapped PE-cfCNTs.

Structural stability and buckling analysis of a series of carbon nanotorus using molecular dynamics simulations.

Based on molecular dynamics (MD) simulations, the buckling analysis of a perfect carbon nanotorus is presented herein. First of all, the minimum length of single-walled carbon nanotubes (SWCNTs) with different radii is determined at which perfect toroidal CNTs can be formed without any ripple at the inner side of the rings. According to the results, by increasing the radius of SWCNT (r), the radius of its corresponding perfect nanotorus (R) increases. Also, for SWCNTs with various lengths, it is found that the buckling force and strain of related carbon nanotoruses increase by increasing R/r. In addition, as the perfect toroidal CNTs are arranged vertically in a column form in accordance with two different schemes, the effects of increasing the radius (R) and the number of carbon nanotoruses (the height of the column made by nanotoruses) on the buckling force and strain are investigated. Based on the results, as a fixed number of carbon nanotoruses with the same radius are arranged vertically in the column form, the buckling force and strain increase by increasing R/r. By contrast, increasing the height of the column made by carbon nanotoruses with similar radius leads to the reduction of buckling force and strain.

Buckling analysis of defective cross-linked functionalized single- and double-walled carbon nanotubes with polyethylene chains using molecular dynamics simulations.

Functionalized carbon nanotubes (CNTs) can be used for improving the mechanical properties and load transfer in nanocomposites. In this research, the buckling behavior of perfect and defective cross-linked functionalized CNTs with polyethylene (PE) chains is studied employing molecular dynamics (MD) simulations. Two different configurations with the consideration of vacancy defects, namely mapped and wrapped, are selected. According to the results, critical buckling force of cross-linked functionalized CNTs with PE chains increases as compared to pure CNTs, especially in the case of double-walled carbon nanotubes (DWCNTs). By contrast, it is demonstrated that critical strain of cross-linked functionalized CNTs decreases as compared to that of pristine CNTs. Also, it is observed that increasing the weight percentage leads to the higher increase and the decrease in critical buckling force and strain of cross-linked functionalized CNTs, respectively. Moreover, the presence of defect considerably reduces both critical buckling force and strain of cross-linked functionalized CNTs. Finally, it is shown that the critical buckling strain is more sensitive to the presence of defects as compared to critical buckling force.