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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]

[Display omitted] • The cholesterol and PEGylation effects on properties lipid nanotubes. • Finding the ways for controlled size LNTs generation. • Suggestion the nano-carriers to encapsulate the different sizes cargoes (gen/drug). Lipid nanotubes (LNTs) are a class of lipid-based drug delivery systems (LBDDSs). Reports indicate that LBDDSs are effective systems in drug delivery to deal with COVID-19. The rational design of LNTs requires a deeper understanding of their structural properties in various influential factors such as lipid composition and PEGylation. This work uses coarse-grained molecular dynamics simulation to study the structural/dynamical properties of palmitoyl-Oleoyl phosphatidylserine (POPS) LNTs. To this end, the density distribution profiles are examined to evaluate of diameters and thicknesses of LNTs. The results show that adding cholesterol to LNT leads to lipid tail regularity, increasing the bilayer thickness and LNT diameter. PEGylation tends to increase irregularities of lipid chains, reduce the molecular packing and increase lipids dynamics. Our calculations predicted that manipulating LNT composition can be used to obtain favorable structural/dynamical properties and desired dimensions. [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]

To improve the application of transition metal oxides (TMOs) in lithium-ion batteries (LIBs), this study aims to construct electrodes using three strategies, i.e., engineering nano-sized TMOs, introducing different TMOs as hybrid heterostructures, and compositing carbonaceous structures with TMOs. This study presents an efficient procedure to synthesize bimetallic MOFs (Fe@Z67s) as precursors. During the synthesis of MOFs, two key parameters are investigated, i.e., the use of Ar inert gas (O 2 -free environment) and the optimization of the iron molar content. After successive carbonization and oxidation, Fe@Z67s are metamorphosed into a hierarchical porous nitrogen-doped carbon (NC) comprising cobalt-based nanoparticles (Co/Co 3 O 4 /CoFe 2 O 4 (CCF)). Under the optimized conditions, the resultant L -CCF/NC- Ar electrode (derived from the synthesized Fe@Z67 under the O 2 -free environment (Ar) with a low amount of iron (L)), discloses the best electrochemical performance as LIB anode. This engineered electrode delivers a remarkable reversible capacity of 1020 mA h g−1 after 500 cycles with an excellent capacity retention of 95% at a high current density of 1 A g−1. The outstanding electrochemical performance of the developed electrode can be ascribed to the synergistic effect of an optimal ratio of TMOs hybrid/ porous graphitic carbon, hollow nanostructured anode material, high surface area, appropriate N-doping, and the homogeneous distribution of the active sites. [Display omitted] • Engineering L -CCF/NC- Ar as a novel electrode derived from Fe@Z67 precursor. • Investigating the role of O 2 -free environment and the iron molar content on the physical and electrochemical characteristics of the designed electrode. • The modified sample showed the porous graphitic carbon architecture with high surface area. • The engineered electrode disclosed the high capacity and stable cycling performance. [ABSTRACT FROM AUTHOR]