Journal of Physical and Theoretical Chemistry
Volume:19 Issue: 2, Summer 2022

In this study, adsorption behavior of a tyrosine molecule on the external surface of Aluminum nitride Nanotubes and aluminum nitride which have seen with one silica atom by using Density Functional theory (DFT) has been studied. We can mention the optimized energy, NMR, NBO, changes in bond length from calculated parameters in this study in the gas phase and solvent phase. Bond energy shows that adsorption of the molecule on the aluminum nitride nanotube hybrid by silica atom is better than pure aluminum nitride nanotube and it can be proved, according to the results of NMR, NBO. The software used in this calculation, software Gauss view are Gaussian. According to results of a seen aluminum nitride nanotube with a silica atom that can be used in transferring of molecule tyrosine. Obtained energy for transferring tyrosine molecule is by aluminum nitride nanotube (-9554.0617 hartree) and energy for transferring tyrosine molecule is by a seen aluminum nitride nanotube with a silica atom (-9554.123 hartree).

Highly selective molecularly imprinted polymers (MIPs) for solid-phase extraction of acyclovir have been designed and prepared. In order to study the intermolecular interactions in the pre-polymerization mixture and to find a suitable functional monomer in MIP preparation, a computational approach was developed. It was based on the comparison of the binding energy of the complexes between the template and functional monomers. The effect of the polymerization solvent was included using the polarizable continuum model. According to the theoretical calculation results, the MIP with acyclovir as template was prepared by precipitation polymerization method using acrylamide (AAM) as functional monomer and ethylene glycol dimethacrylate (EGDMA), as cross-linker in acetone. Having confirmed the results of computational method, three MIPs were synthesized with different functional monomers, i.e. acrylamide (AAM), allylamine (AA) and acrylonitrile (ACN), and then evaluated using Langmuir–Freundlich (LF) isotherm. The results of this study have indicated the possibility of using computer aided design for rational selection of functional monomers and solvents capable of removal of acyclovir from contaminated fluids.

The substitution reaction of fullerene with 3-picrylamino-1,2,4-triazole (PATO) were evaluated computationally at two configurations, in this study. For this purpose, all of the studied structures were optimized geometrically, then IR and NBO calculations were performed on them in the temperature range of 298.15-398.15 K at 10˚ intervals. The obtained negative values of Gibbs free energy variations(ΔGf), formation enthalpy alterations (ΔHf) and great values of the thermodynamic equilibrium constant (Kth) prove that the reaction of the fullerene with PATO is exothermic, spontaneous, one-sided and experimentally feasible. The impact of temperature on the thermodynamic parameters of the reaction was also inspected and the results indicate that 298.15 K is the optimum temperature for the synthesis of all of the derived products from the interaction of PATO and the studied nanostructures. The calculated specific heat capacity values (Cv) show that the sensitivity of PATO to the shock and heat has decreased significantly after its junction to fullerene nanostructures. The obtained density values demonstrate that C20 has an excellent impression on the improvement of the blasting power of PATO.

The applicability of Zeolitic Imidazolate-67 Modified by Fe3O4 Nanoparticles, was studied for eliminating butyl paraben dye from aqueous solutions. Identical techniques including BET, IR, XRD, and SEM have been utilized to characterize this novel material.  The impacts of variables including initial butyl paraben concentration (X1), pH (X2), adsorbent dosage (X3), and sonication time (X4) came under scrutiny using central composite design (CCD) under response surface methodology (RSM). Additionally, the impacts of the pH of the solution, the amount of nanoparticles, concentration of butyl paraben dye, and contact time were investigated. The experiments have been designed utilizing response surface methodology. In this current article the values of 10 mgL-1 , 0.03 g, 7.0, 4.0 min were considered as the ideal values for butyl paraben concentration, adsorbent mass, pH value and contact time respectively. The kinetics and isotherm studies proved the appropriateness of the second-order and Langmuir models for the kinetics and isotherm of the adsorption of butyl paraben on the adsorbent. The adsorbent was proved to be recyclable for more than once. Since almost 99.5% of butyl paraben was deleted with ideal adsorption capacities of 110 mgg−1 for butyl paraben in no time, therefore not only the short-time adsorption process was considered an advantage but also vantages in using Zeolitic Imidazolate-67 Modified by Fe3O4 Nanoparticles like being recyclable, safe, and cost-efficient made it a promising and powerful material for the aqueous solutions.

Optical properties of semiconductors, dielectrics and metals play a key role in the development of thin film solar cells. While these devices belong to photon photodetectors both the photon and wave nature of light affects their performance. Some of these problems are discussed. In this Paper we Solve the Schrodinger equation using the numerical method of finite difference approximation and assume that the structure of our quantum dot molecule is two cubic GaAs quantum dots in the AlxGa1-xAs medium with dimensions .By simulation the energy of exciton dependence with different molar coefficients, it was observed that: In sample, the exciton binding energy decreases with increasing molar coefficient. At a constant molar coefficient, the exciton dependence energy increases as the potential barrier width increases. At a constant molar coefficient, the exciton binding energy increases as the potential well width increases.

The current standards of display technologies, such as liquid crystal display (LCD), light emitting diode (LED) and plasma, are limited by their physical and aesthetic properties. Organic light emitting diode (OLED) displays do not have these limitations. They offer many advantages over these standards by being more efficient and versatile, in addition to being flexible and transparent [1]. Because of OLED’s superior flexibility, they are also much more durable than other display technologies. Not only are the physical characteristics of OLED displays superior to its competitors, they produce sharper images in vivid colors that are unable to be produced on other displays [2]. These physical and aesthetic advantages are possible because of an OLED’s unique composition consisting of very thin layers of material [3],[4]. This is unlike, and superior to, other displays which rely on bulky multi-component structures that need to be bound together. As a direct result of their superior characteristics, OLED displays enable the production of electronics with greater sustainability than current display technologies, such as flexible handheld devices and transparent displays. While OLED displays are not without their own limitations, color longevity and moisture sensitivity being a few, they are overall a far superior alternative to the current standards of display technologies and can be used to create a generation of sustainable electronics.