Studying the formation of high-energy nanocompounds 2 and 2B1 hydrogen imidazole with computational methods

Dissertation for receiving the master's degree "MSc"

Trend: Applied Chemistry

Persian abstract of thesis or dissertation (including: summary of objectives, implementation methods and results obtained in maximum 10 lines):

The possibility of manipulating matter at the nano level was first proposed in writing by Richard Feynman. During his conference called "There`s plenty of room at the bottom", he described the use of atomic blocks for assembly at the molecular level. gave Carbon nanotubes are unique nanosystems with extraordinary mechanical and electronic properties that originate from their unusual molecular structure. In this research, Bi H Imidazole compound is used as a reference compound, which is investigated by placing carbon nanotubes along with propane in different positions of the reference molecule. These properties include energy, HOMO, LUMO enthalpy, dipole moment and other important properties.   And computational chemistry is used to determine various parameters. And finally, the effect of CNT PR substitutions on the reference molecule is compared.

Scientific objectives: Expanding the boundaries of knowledge in the field of energetic nanocomposites

Application goals: Exploiting nanostructures in their energetic efficiency

Persian abstract

Imidazole derivatives with more than two nitro groups are expected to be potentially energetic materials for the formulation of insensitive explosives. In this research, one of the imidazole derivatives named 2,2B1 hydrogen imidazole was used as a reference compound. And by adding carbon nanotube along with propane (as linker) to the reference composition (in different positions), different models were made. Then density functional theory calculations were used to predict thermodynamic properties, these models were optimized to their minimum energy levels. These calculations were performed exactly for each model. The result of the optimization stage is the parameters of optimized formation energy, enthalpy of formation, dipole moment (DM), energy of the highest filled orbital (HOMO) and energy of the lowest unfilled orbital (LUMO) and energy gap (Eg), which were compiled in separate tables. Other properties such as Mulliken charge, isotropic and anisotropic, ? and Cq were also investigated for different atoms. In this research, the base series b3lyp/6-31G* was used in calculations.

Keyword: Imidazole, high energy materials, carbon nanotubes, density functional theory calculations, basic series

Introduction

During the last two decades, major advances have been made in high energy materials, such as composites or molecular composite materials or the so-called high energy nano materials.

These materials can quickly heat and They release high pressure waves and have wide applications in propellants, explosives and primers or initiators, and extensive research is currently being done for it. They can have a higher energy density than conventional explosives and can produce shock waves at speeds over 2500 m/s.

Composites are usually a mixture of two compounds, one of which is defined as a fuel and the other as an oxidizer. The use of nanoparticles on the nano scale instead of other fine materials increases the connection between the fuel and the oxidizer, reduces mass transfer limitations, and increases the reaction speed and reactivity of the solution.

Research in the field of high energy materials opened the way to nitrogenous compounds, including nitrogenous heterocyclic compounds as a source of energy or explosive power.  Even pure nitrogen can be considered as a source of energy, and this is due to the huge difference in the energy of the triple bond of N2 and the energy of the single bond of N-N. Nitrogen-rich materials play an essential role in nuclear weapons as an explosive force.

Fundamental debates

1-1-1-History of nanotechnology 1

The possibility of manipulating matter at the nano level was first proposed in writing by Richard Feynman2. During his conference called "There`s plenty of room at the bottom", he described the use of atomic blocks for assembly at the molecular level. In this lecture, which took place in 1959, Feynman stated that "Physical principles, as far as they can, do not speak against the possibility of atom-to-atom manipulation of objects. In principle, the manipulation of atoms can be done, but so far it has not been done in practice, because we are big." The term nanotechnology was first proposed by Norino Tainiguchi, a science professor at the University of Tokyo. He used the first word to describe the manufacture of precise materials and devices whose dimensions are on the nanometer scale. However, the field of nanotechnology was founded by Kim Eric Drexler4 and Richard Smalley5.{1}

1-1-2- Definition

Nanoscience is the study of phenomena and the manipulation of materials at the atomic, molecular and macromolecular scale, where their details are very different from the larger scales. Nanotechnology is the design, description of characteristics, production and use of structures, devices and systems by adjusting the shape and size on the nanometer scale. The NASA website provides an interesting definition of nanotechnology: the creation of functional materials, devices, and systems by adjusting sizes to the nanometer scale (1 to 100 nm) and extracting new phenomena and details (physical, chemical, biological) at that scale. The Oxford English Dictionary defines nanotechnology as "a nanoscale technology focusing on dimensions less than 100 nanometers". The prefix nano is derived from Greek words meaning short, and one nanometer is equal to one billionth of a meter. Therefore, the sizes of nanomaterials should be such that at least one of their dimensions is smaller than 100 nm. {5}

Imidazole derivatives with more than two nitro groups, it is expected that potential energetic materials for insensitive explosive formulations. In this research, an imidazole derivative with 2, 2' Bi 1 hydrogen imidazole was used as a reference. And by adding carbon nanotubes with propane (as Linker) to reference (at various positions) different models were built. The density functional theory calculations were used to predict the thermodynamic properties of this model are the optimal levels of minimum energy and the exact calculations were performed for each model. The resulting optimization phase, the optimal parameters of energy, enthalpy of formation, dipole moment (DM), energy of the highest filled orbital (HOMO) and the lowest energy unfilled orbital (LUMO) and the energy gap (Eg), which were collected in different tables. Well as other properties such as Mulliken charge, isotropic and anisotropic, ? and Cq were investigated for different atoms. In this study, the basic set b3lyp/6-31G* were used in the calculations.