RESUMEN
Penta-NiN2, a novel pentagonal 2D sheet with potential nanoelectronic applications, is investigated in terms of its lattice thermal conductivity, stability, and mechanical behavior. A deep learning interatomic potential (DLP) is firstly generated from ab initio molecular dynamics (AIMD) data and then utilized for classical molecular dynamics simulations. The DLP's accuracy is verified, showing strong agreement with AIMD results. The dependence of thermal conductivity on size, temperature, and tensile strain, reveals important insights into the material's thermal properties. Additionally, the mechanical response of penta-NiN2 under uniaxial loading is examined, yielding a Young's modulus of approximately 368 GPa. The influence of vacancy defects on mechanical properties is analyzed, demonstrating a significant reduction in modulus, fracture stress, and ultimate strength. This study also investigates the influence of strain on phonon dispersion relations and phonon group velocity in penta-NiN2, shedding light on how alterations in the atomic lattice affect the phonon dynamics and, consequently, impact the thermal conductivity. This investigation showcases the ability of deep learning-based interatomic potentials in studying the properties of 2D penta-NiN2.
RESUMEN
The newly synthesized BeN4 monolayer has introduced a novel group of 2D materials called nitrogen-rich 2D materials. In the present study, the anisotropic mechanical and thermal properties of three members of this group, BeN4, MgN4, and PtN4, are investigated. To this end, a machine learning-based interatomic potential (MLIP) is developed and utilized in classical molecular dynamics (MD) simulations. Mechanical properties are calculated by extracting the stress-strain curve and thermal properties by the non-equilibrium molecular dynamics (NEMD) method. The acquired results show the anisotropic Young's modulus and lattice thermal conductivity of these materials. Generally, the Young's modulus and thermal conductivity in the armchair direction are higher than in the zigzag direction. Also, the anisotropy of Young's modulus is almost constant at every temperature for BeN4 and MgN4, while for PtN4, this parameter is decreased by increasing the temperature. The findings of this research are not only evidence of the application of machine learning in MD simulations, but also provide information on the basic anisotropic mechanical and thermal properties of these newly discovered 2D nanomaterials.
RESUMEN
One of the major drawbacks in mathematical modeling of the drug delivery in living species is application of a common value for a specific property such as diffusion coefficient of drug in tissue, while this property is unique for each person or species. Therefore, knowledge on the species-specific values of these properties can improve the process of drug delivery and treatment. Inverse problem methods can achieve these unique properties for each specimen. Estimation of the individual-specific drug and tumor parameters requires the evaluation of the drug concentration (the concentration of medical images) within the tumor tissue. Accordingly, in this paper, first, the drug transport equation in tumor is determined. Then, the sensitivity analysis is conducted to determine the appropriate area for selecting the drug concentration to estimate the drug and tumor parameters. Finally, the parameters estimated by meta-heuristic and hybrid meta-heuristic methods are compared. To enhance the validity of the methods, two different drug transport models are examined. The results indicate that the hybrid methods gave rise to more precise estimations, especially the hybrid particle swarm optimization (PSO) method with whale optimization algorithm (WOA) which offer more appropriate responses in the parameters estimation of two models.