نشریه پژوهش سیستم های بس ذره ای
سال سیزدهم شماره 2 (پیاپی 37، تابستان 1402)

In this study, using the density functional theory and the semiclassical Boltzmann transport equation, the electronic and thermoelectric properties of two-dimensional (2D) pentagonal nanomaterial BeP2 are calculated. According to our results, 2D pentagonal nanomaterial BeP2 indicates an indirect band gap semiconductor with the value of 0.28 eV. The thermoelectric study shows an excellent thermoelectric performance of the 2D BeP2 monolayer with a high figure of merit, so that, the nanomaterial of BeP2 is a p-type semiconductor, and Seebeck coefficient and figure of merit at room temperature were obtained as 308 µV/K and 0.9, respectively. It is expected that in the future, the pentagonal nanomaterial BeP2 will be a perfect candidate for high-performance thermoelectric materials.

Local sinusoidal modulation of cavity solitons in an injected Vertical-Cavity Surface-Emitting Laser1 above the laser threshold is numerically investigated and their synchronization in a unidirectional interaction regime is discussed. An all-optical frequency switch based on the synchronization of cavity solitons in this regime is proposed and its performance is quantified by two important parameters: 1) external force threshold and 2) response time of the switching. Our study shows that cavity solitons can be used as all-optical frequency switches with a speed that meets the requirements of optical operations.

The quantum synchronization and correlation have been studied between two coupled dissipative van der pol oscillators in a quantum system. Using the master equation approach, this study calculated mutual information, entanglement and synchronization error and investigated the effect of dissipative coupled on quantum synchronization and correlations of two coupled dissipative van der pol oscillators, considering the effect of temperature change in the squeeze states,. The results show that increasing the temperature in the squeeze states has a negative effect on the quantum synchronization and quantum correlation, while mutual information, which is the sum of classical and quantum correlations, indicates a decrease.

In this study, PEDOT:PSS, Alq3 and Al thin films were deposited on the ITO substrate, respectively. The of aluminum thin films with different thicknesses and deposition rates were deposited on Alq3 film by thermal evaporation technique. The structure of the films by X-ray diffraction (XRD) and their morphology by field effect scanning electron microscope (FESEM) and atomic force microscopy (AFM) were studied. X-ray diffraction characterization showed that the films prepared with a thickness less than 100 nm and with a deposition rate less than 1 nm/s have a polycrystalline structure with a peak along the (111) plane. The FESEM images show the grain structure of the samples. Increasing deposition rate leads to the increase of clusters on the surface of film that resulting an increase in the size of the grains. The AFM images show that increasing the thickness and deposition rate of film cause to increase the surface roughness of film.

In this study, the LAMMPS molecular dynamics calculation code is used for the first time to simulate the absorption of toxic gas molecules, CO, CO2 and NH3 by Ti2C monolayer and nanotube, classified as Maxene materials. The results show that the Ti2C nanotube exhibits higher sensitivity to the three toxic gases than its layer. This nanotube has the highest selectivity and sensitivity for absorbing of CO molecules. The results demonstrated that the dimension of the structure has an essential effect on the amount of sensitivity and selectivity of the structure as a gas sensor. The results of this study will be helpful for experimental and computational studies in the field of gas sensors at room temperature.

In this paper, using a Hoffmann glass reactor as an electrolysis instrument, the mechanism of liquid phase reactions resulting from the application of a DC atmospheric pressure discharge was studied experimentally for argon, oxygen, and nitrogen gases in an aqueous solution, and the effects of electron and positive ion radiations on the liquid phase were investigated separately for plasma anodic and cathodic interfaces. Electrical conductivity (EC), total dissolved solids (TDS), the concentrations of hydrogen cations , hydroxide anions , and oxygen gas of water were calculated and compared in conventional electrolysis and plasma-liquid anodic and cathodic interfaces for short time t=6min in periods of ∆t=2min. The results show that plasma anodic and cathodic interfaces can be used as a new electrolysis method to change and control the properties of liquids. In addition, nitrogen and oxygen plasmas were observed as a factor in increasing reactions and more considerable changes in water properties than argon plasma. That was due to the presence of reactive species derived from oxygen and nitrogen feeder gases in addition to species of atmospheric gases and water vapor. Further, liquid cathode discharge was more effective than liquid anodic discharge at producing more reactive species and changing water properties.