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DFT calculations were used to study the quantum capacitance of pure, B/Al/Si/N/P-doped, and defective γ-graphyne. Due to the direct relationship between capacitance and electronic states around the Fermi level, structures' electronic properties were evaluated by DOS plots. The results of integrated specific quantum capacitance in the range of water stability potential show an improvement of capacity in each p and n-type doping. The calculated cohesive energies of doped structures reflect the stability enhancement. Also, the stability/capacitance of single and double vacancies in two distinct positions (sp and sp2) were examined. The results illustrate stability retention and quantum capacitance improvement of these defective structures. Among the doped structures, the maximum quantum capacitance is 2251.10 F/gr belonging to the aluminum doped structure (in the sp position). For the defective structures, the maximum quantum capacitance is 4221.69 F/gr belonging to removing two sp carbon atoms. These quantum capacitances significantly improved compared to the pristine structure (1216.87 F/gr) and many other structures. These stunning results can contribute to the design of appropriate structures as electrode materials for high-efficiency supercapacitors. [ABSTRACT FROM AUTHOR]

Spherical nanocarriers can lead to a bright future to lessen problems of virus infected people. Spherical polyethylene glycol (PEG) and spherical silica (SiO2) are novel attractive nanocarriers as drug delivery agents, especially they are recently noticed to be reliable for antiviral drugs like anti-HIV, anti-covid-19, etc. Lamivudine (3TC) is used as a first line drug for antiviral therapy and the atomic view of 3TC-PEG/SiO2 complexes enable scientist to help improve treatment of patients with viral diseases. This study investigates the interactions of 3TC with Spherical PEG/SiO2, using molecular dynamics simulations. The mechanism of adsorption, the stability of systems and the drug concentration effect are evaluated by analyzing the root mean square deviation, the solvent accessible surface area, the radius of gyration, the number of hydrogen bonds, the radial distribution function, and Van der Waals energy. Analyzed data show that the compression of 3TC is less on PEG and so the stability is higher than SiO2; the position and intensity of the RDF peaks approve this stronger binding of 3TC to PEG as well. Our studies show that PEG and also SiO2 are suitable for loading high drug concentrations and maintaining their stability; therefore, spherical PEG/SiO2 can reduce drug dosage efficiently. [ABSTRACT FROM AUTHOR]