In our work, we have studied the formation of choline chloride based NADESs using DFT calculations, and all-atom classical Molecular Dynamics (MD) simulations. In our DFT calculations, the ground state geometry optimizations were performed in the gas phase using DFT B3LYP 6-31+G(d) level of theory.Moreover, all-atom classical Molecular Dynamics simulations were implemented using Gromos force eld. The DFT calculation results revealed the formation of NADESs via formation (creation) of binding between chlorine and choline, and chlorine and glucose. Next, the results of all-atom classical Molecular Dynamics simulations, based on the time average of the equilibrated production run of MD simulations, stated that the nitrogen atom of choline ion, and chloride ion have greater interactions, while chloride ion have also greater interaction with glucose during formation of NADES. HighlightsIntermolecular interactions of NADES were studied by DFT calculations and all-atom classical Molecular Dynamics simulations.

Hydrogel copolymers based on N,N-dimethyl acrylamide (DMA) and acrylic acid (AAc) were synthesized using a solution polymerization technique with different monomer ratios and ammonium persulfate as an initiator. This paper investigates the thermal stability, physical and chemical properties of the hydrogel copolymer. Testing includes Fourier transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), scanning electron microscopy (SEM) and elemental analysis (CHNS). The copolymer composition was determined by elemental analysis, and the reactivity ratios of monomers were calculated through linearization methods such as Fineman–Ross (FR), inverted Fineman–Ross (IFR), Kelen–Tudos (KT) and Mayo–Lewis (ML). Good agreement was observed between the results of all four methods. The ratio of r1 and r2 were 0.38 (r1) and 1.45 (r2) (FR), 0.38 (r1) and 1.46 (r2) (IFR), 0.38 (r1) and 1.43 (r2) (KT), and 0.38 (r1) and 1.45 (r2) (ML). Hydrogel copolymers exhibited good thermal stability, and SEM showed three-dimensional porous structures. Antibiotic-free and antibiotic-loaded hydrogels demonstrated antimicrobial properties against both Gram-positive and Gram-negative bacteria. As the ratio of DMA in hydrogel copolymer increased, the activity of copolymer against bacteria enhanced. The results indicated that these hydrogels have the potential to be used as antibacterial materials.

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Sulfur is a nonmetallic element necessary for life. Sulfur nanopartieles display unique physical and chemical feature because of effects such as the quantum size effect, mini size effect, surface effect and macro-quantum tunnel effect. So sulfur nanoparticles would present higher efficacies such as removal of heavy metals, radical-scavenging, antimicrobial activity, antioxidant and antitumor activities. It is used as a fungicide product in agriculture, also used in medicine, to obtain sulfur fertilizers and cosmetics industries, as well as in obtaining nanocomposite lithium batteries. In synthesis of sulfur nanowires with carbon to from hybrid materials with useful properties for gas sensor and catalytic applications. This work presents the results of obtaining the sulfur nanoparticles, which can be used in agriculture as a fungicide treatment. Sulfur nanoparticles were obtained by modifying the surface of sulfur by various surfactants including cetyltriammoniumbromide (CTABr), Sulfanol, Sodium Ligninsulfonate (CMN), Sodium salt of polynaphthalene sulphonic acid (NNO), water soluble polymer sodium carboxymethylcellulose (NaCMC), mineral mixtures and their compositions. The size and the structure of sulfur nanoparticles were determined by methods as LSA, XRD, SEM. Been studied the value of adsorption at the interface of solid/gas. It is shown that the nanoparticles have a sulfur monoclinic B-form, and their average size is in the range 500-1000 nm. The received products can be considered as perspective forms of application in agriculture.

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