Theory, modeling and simulation as a predictive design tool widely in the reproduction and fabrication of dynamic molecules of " SWCNT nanotubes and SWCNTs " to produce electric current

Note: Theory, modeling and simulation  are widely used as a predictive design tool in the reproduction and manufacturing of dynamic molecules of SWCNT nanotubes and SWCNTs.

General methods capable of multi-scale/multi-phenomenon molecular simulations will be developed for the design of SWCNT and SWCNTs  nanotubes  and new nanoscale systems and tools. Dynamic nanomolecular simulations will help in various fields such as biosensors, filter design, as well as identifying the dynamics of complex systems of single-layer and multi-layer nanotubes  .The aim of  the simulation methodology in the molecular nanodynamics of nanotubes  is to intervene in the arrangement of atoms or molecules and to use materials and systems with new abilities and  new tasks, which are all the result of the specific multiplication of molecules and particles. Nano is a device with small dimensions and nano structure.

Deterministic molecular dynamics simulation: is a method used to  calculate the path of movement of atoms or molecules in multi-atom systems of more than ten atoms to several  billion atoms.

Monte Carlo simulation (Stochastic): It is a numerical method that tries to reach the final equilibrium state of the system by sampling the nanomolecular state space with  importance. Based on probabilities, this method brings the configuration of the investigated system close to the minimum energy condition .

Initio Ab molecular dynamics:  Initio Ab molecular dynamics or quantum molecular  dynamics performs the movement path of the atomic system by solving the Schrödinger equations and obtaining  information on the subatomic scale.

Simulation methodology in the molecular nanodynamics of nanotubes from the art of manipulating materials on an atomic or molecular scale to the construction of nanotubes and tools; Parts and accessories have micro or nano dimensions and function on a nano scale; The growth and proliferation of nanotubes and nanodevices is based on the manipulation of individual atoms and molecules in order to create a complex structure with different nanomolecular properties. In fact,  most of the interesting phenomena observed at the nanoscale are due to the importance of effects (quantum mechanics) and wave properties versus particle properties (and surface effects). In the simulation methodology in the molecular nanodynamics of nanotubes, the most complex effect of particle size is the effect on the magnetic properties of the material. A ferromagnetic bulk material is characterized by magnetic domains each containing thousands of atoms. In a magnetic field, the direction of rotation of electrons is the same, but different magnetic fields have different directions of rotation. A magnetic phase shift occurs when a large magnetic field aligns all the magnetic fields in the same direction. For example, in the case of nanoparticles, no specific magnetic domains are seen. Therefore, it is thought that there will be simpler systems in the structure of nanomolecules and materials; Small magnetic particles and even non-magnetic solids with small grain size show a new type of magnetic properties. These properties are affected by the quantum property of particle size.

Note:  In the mode of electronic transfer and conduction of different molecules on the surface of CNTs nanotubes, they have similar conditions in terms of the length of SWCNTs and their hardness. There are many properties and applications of carbon nanotubes that make full use of the aspect ratio of CNTs, mechanical strength, electrical and thermal conductivity.

Electronic conduction can affect some of the inherent properties of these nanotubes  . Heat treatment on nanotubes reduces the number of  structural defects of nanotubes, defects that are caused by purification operations or  catalyst particles.  After  heat treatment, the electronic spectrum of CNT single-walled carbon nanotubes  lost its sensitivity to electronic conduction, while  it is sensitive to the electronic evolution of carbon nanotube particles in the transition state or electrical conduction  . Therefore, some inherent properties for pure nanotubes  or those that have been slightly heated  are subject to the reaction of electromagnetic particles and increase in conductivity in the state of potential electronic conduction and conduction.

In the science of nanoelectronics, he used the electric arc method to produce carbon nanotubes. In this method, an almost low voltage source is used to create a spark between two electrodes. The transition metal catalyst is added to the graphite anode in order to accelerate the production of carbon nanotubes. Usually, to improve the electrical properties of some materials such as  GCE (carbon glass electrodes)  , carbon paste electrodes,  graphite electrodes or graphene electrodes, nanotubes can be  added to their mass. In general, it has been observed that  adding nanoparticles into the structure of electrodes leads to  improved electrochemical properties, higher sensitivity and lower diagnostic limits  . In addition, in nano-  electrochemical detection methods, the use of nano-structures generally causes  Charge transfer is improved on the surface of the electrode.

Note: It is known that carbon nanotubes have a strong interaction with aromatic molecules such as graphite surface. SWCNTs can be considered as an extended π-electron system that can communicate with other π-electron systems through π-π interactions  .

Such π-π interactions act as  the main driving force for the adsorption of DNA and  aromatic polymers on the nanotube surface  . It is interesting and important to discover how the selective interactions  between π-conjugated compounds and SWCNTs  . Certain aromatic monomers and polymers  can selectively dissolve semiconducting or metallic SWCNTs  . π-π bonding  between the aromatic molecule and the surface of SWCNTs  is done in a selective direction, which  can be one of the reasons for the selective performance of these  aromatic molecules. Selective non-covalent functionalization  of semiconducting SWCNTs  is characterized by porphyrin chemistry. Some  aromatic molecules can be complexed charge transfer with metallic SWCNTs. Fluorene polymer derivatives can selectively affect both the polymer structure and solvent structure nanotubes, and in some cases lead to very high selectivity in terms of diameter and chiral angle  . Diels-Alder condensing molecules (acenes) were used to disperse nanotubes with a large diameter. In the case of selectivity of aromatic molecules, nanotubes with a small diameter (<2.1 nm) were concentrated, while in the selectivity of aromatic molecules, the structure of nanotubes with a larger diameter (~6.1 nm) was used.

Semiconductor carbon nanotubes with a larger diameter have better efficiency in electronic equipment. Selective dispersion  of SWCNTs using aromatics Condensed benzoids such as pentacene, anthracene and derivatives (quaterylene) have been multiplied. Large chiral nanotubes can be isolated using dense benzoic aromatics, while small chiral nanotubes are isolated with poly-perylene derivatives. In addition to that, by controlling the dispersion-separation process, the metal nanotube and then the semiconductor nanotubes can be separated. Optical isomers separated the nanotubes using aromatic diporphyrin molecules. Chiral diporphyrin isomers act as molecular tweezers so that they can selectively isolate right- or left-handed SWCNTs. The degree of chiral selectivity is optimized by controlling the dihedral angle between porphyrins. It is interesting that diporphyrin molecules can be right-handed or left-handed Before doing this, they should detect the electron diffraction by correcting the error of the carbon network in the space of carbon nanotubes SWCNT and SWCNTs. Or they can partially separate the enantiomers of SWCNT and SWCNTs. This work makes aromatic nanomolecules separate chiral nanotubes with a higher confidence factor.