Cellulose is a biopolymer with numerous advantages that make it an ecological, economical, and high-performing choice for various applications. To fully exploit the potential of cellulose, it is often necessary to dissolve it, which poses a current challenge. The aqueous zinc oxide/sodium hydroxide (ZnO/NaOH/Water) system is a preferred solvent for its rapid dissolution, non-toxicity, low cost, and environmentally friendly nature. In this context, the behavior of cellulose chains in the aqueous solution of ZnO/NaOH and the impact of temperature on the solubility of this polymer were examined through a molecular dynamics simulation. The analysis of the root means square deviation (RMSD), interaction energy, hydrogen bond curves, and radial distribution function revealed that cellulose is insoluble in the ZnO/NaOH solvent at room temperature (T = 298 K). Decreasing the temperature in the range of 273 K to 268 K led to a geometric deformation of cellulose chains, accompanied by a decrease in the number of interchain hydrogen bonds over the simulation time, thus confirming the solubility of cellulose in this system between T = 273 K and T = 268 K.

Molecular dynamics simulations were performed to examine the impact of temperature (ranging from 250K to 350K) on the structural behavior of cellulose chains when dissolved in an aqueous cuprammonium hydroxide Cuam solvent system. By monitoring the root mean square deviation (RMSD) and radius of gyration (Rg) values at each temperature, we found that the geometric deformation of the cellulose chains changed significantly at T=300K. In contrast, Rg and RMSD values remained stable at temperatures in the range of 250K, 270K and the range of 330K, 350K. Calculating the interaction energy between the solvent and cellulose chains revealed that temperature significantly influences the cellulose dissolution process in the Cuam solvent system and that T=300K is an efficient temperature for its dissolution. The number of intra- and interchain hydrogen bonds was also calculated as a function of temperature, and the analysis confirmed that there is no breakage of these bonds at temperatures below 300 K (i,e: 250K, 270K) and above 310 K (I,e, : 330K and 350K) either between two native chains or between a native chain and another derivative.

This research was conducted to discover potential antiviral compounds effective against the Delta variant of SARS-CoV-2 through computational screening methods. Our investigation encompassed nine established antiviral medications- Ritonavir, Remdesivir, Lopinavir, Ivermectin, Favipiravir, Ribavirin, Clofoctol, Chlorpromazine, and Artemisinin-and a flavone derivative, 2-(4-((6hydroxyhexyl)oxy)phenyl)-4H-chroman-4-one (4c). These compounds were evaluated for their binding affinity to the Delta variant's spike protein and their stability within the complex. We also examined their ADMET profiles and pharmacokinetic properties. he study found that all compounds exhibited strong binding to key amino acid residues within the spike protein's active site, potentially inhibiting the enzyme's function. Binding energy values ranged from -3.966 to -6.392 kcal/mol for the for the known drugs, with the flavone derivative exhibiting the highest binding affinity of -7.895 kcal/mol and an optimal ADMET profile. Molecular dynamics simulations further confirmed the stability of the 4c -spike protein complex. Our results indicate that the flavone derivative 4c is a promising lead for the development of novel antiviral therapies targeting the Delta variant of SARS-CoV-2.

The dissolution of cellulose in cuprammonium hydroxide solution (CUAM) was studied using an MD simulation method under specific conditions. By monitoring the deformation in the geometry of the cellulose chains over the simulation time, we explained how the solvent dissolves the cellulose chains. We also investigated the behaviour of the solvent components (anions and cations) by a radial distribution function study, which showed that Na + ions play an important role in the cellulose dissolution process. The variation in the number of hydrogen bonds between cellulose chains was studied by counting the instantaneous hydrogen bonds during the simulation. On the other hand, the data collected indicated that the geometries of the cellulose chains have changed significantly and become less likely to be organized in parallel arrangements due to the formation of cellulose cuprammonium complexes.

We report on the growth of molybdenum and vanadium oxide films, i.e., MOO3, V2O5, and V6O13, and their application as positive electrodes in lithium microbatteries. We have characterized various polycrystalline samples and studied how their structural and electrical properties are affected by the different preparation conditions. The highest quality films were grown on silicon substrate maintained at 250°C and annealed at 300°C. It is shown that the growth conditions play an important role in the electrochemical properties of the film. Both thermodynamic and kinetic parameters are strongly dependent on film morphology and stoichiometry. Microbatteries fabricated with cathodes formed at moderate temperature have shown a volumetric capacity about 80 μAh/μm/cm2. The cells exhibit a monotonous discharge profile indicating that the cathode materials remain single phase even for a large degree of intercalation.

This study analyses the effects of the radiation exchange inside a horticultural greenhouse, under winter climatic conditions, according to the number of squared heating tubes used. These ones, hot and isothermal, are equidistant inside the greenhouse volume. The governing differential equations are discretized using a finite volume method and the coupling pressure–velocity problem is carried out by the SIMPLER algorithm. The algebraic systems obtained are solved by a conjugate gradient method. Results are reported in terms of isotherms, streamlines and average Nusselt number for Rayleigh number of 103–106. The contour lines show that the radiative effects are noted near the solid surfaces, and become increasingly important when the Rayleigh number increases. As a result, the rise in the value of Rayleigh number leads to an increase of the overall heat transfer within the greenhouse.

Les effets provoques par le transfert thermique radiatif sur la distribution de temperature, l'ecoulement d'air et le transfert de chaleur dans une serre contenant un bloc solide carre, isotherme et chaud, sont etudies numeriquement. Les equations differentielles gouvernant le systeme sont discretisees a l'aide d'une methode des volumes finis et le couplage pression-vitesse est traite par l'algorithme SIMPLER. Les systemes algebriques obtenus sont resolus par la methode des gradients conjugues. La serre est supposee de rapport de forme A=2, et les resultats sont presentes en termes d'isothermes, de lignes de courant et de nombre de Nusselt pour des nombres de Rayleigh compris entre 10 3 et 10 6 .

LiNi1-yCoyO2 (with 0≤y≤1) are oxide materials present a valid alternative to the layered end-compounds LiCoO2 and LiNiO2 for their use as positive electrode in lithium-ion batteries [1-4]. These compounds crystallise with the α-NaFeO2-type structure (R3m space group) in the rhombohedral system. Lithium ions are in octahedral 3b sites between (Ni1-yCoyO2)n layers formed by Ni1-yCoyO6 octahedra.

The lithiated nickel–cobalt oxide LiNi0.5Co0.5O2 used as cathode material was grown at low-temperature using different aqueous solution methods. The wet chemistry involved the mixture of metal salts (acetates or nitrates) with various carboxylic acid-based aqueous solutions. Physicochemical and electrochemical properties of LiNi0.5Co0.5O2 products calcined at 400–600°C were extensively investigated. The four methods used involved complexing agents such as either citric, oxalic, aminoacetic (glycine), or succinic acid in aqueous medium which functioned as a fuel, decomposed the metal complexes at low temperature, and yielded the free impurity LiNi0.5Co0.5O2 compounds. Thermal (TG–DTA) analyses and XRD data show that powders grown with a layered structure (R3̄m space group) have been obtained at temperatures below 400°C by the acidification reaction of the aqueous solutions. The local structure of synthesized products was characterized by Fourier transform infrared (FTIR) spectroscopy. The electrochemical properties of the synthesized products were evaluated in rechargeable Li cells using a non-aqueous organic electrolyte (1 M LiClO4 in propylene carbonate, PC). The LiNi0.5Co0.5O2 positive electrodes fired at 600°C exhibited good cycling behavior.

In this paper, we report the synthesis, the physical properties and the electrochemical features of the lithium nickel-cobalt oxide cathode materials prepared by a combustion method at moderate temperature. Structural properties were investigated by X-ray diffraction, Raman scattering and FTIR. Spectroscopic measurements show unambiguously that the final product is identified as a modified-spinel structure (Fd3m space group) with the stoichiometric formula Li 2 [Ni 0.5 Co 0.5 ] 2 O 2 . Electrochemical cells Li//Li 2 [Ni 0.5 Co 0.5 ] 2 O 2 were fabricated using an organic electrolyte and their performances were tested. For a modified-spinel Li 2 [Ni 0.5 Co 0.5 ] 2 O 4 structure the chemical diffusion coefficient of Li ions is around 10 −10 cm 2 s, which is lower than for a layered LiNi 0.5 Co 0.5 O 4 host matrix.

The layered LiNi 0.6 Co 0.4 O 2 powders were synthesized at low temperature by a sol-gel method using citric acid as a chelating agent. Submicron-sized particles of the precursor were obtained at temperature below 400°C and microcrystalline powders were grown by thermal treatment at 700°C for 4 h in air. The carboxylic-based acid acted such as a fuel, decomposed the homogeneous precipitate of metal complexes at low temperature, and yielded the free impurity LiNi 0.6 Co 0.4 O 2 single-phase suitable for electrochemical application. The synthesized products have been characterized by structural (XRD, SEM), spectroscopic (FTIR, Raman) and thermal (DTA/TG) analyses. Raman and FTIR measurements provide information on the local environment of the cationic sublattice of LiNi 0.6 Co 0.4 O 2 solid solution. Electrochemical performance of the synthesized products in rechargeable Li cells were evaluated by employing as cathodes in non-aqueous organic electrolyte mixture of 1M LiPF 6 in EC + DMC. The electrochemical behaviour of synthesized LiNi 0.6 Co 0.4 O 2 is discussed in relation with its synthesis procedure.

Transition-metal oxides such as MoO3 and V6O13 can undergo reversible lithium intercalation at ambient temperature and are used as cathode materials for secondary lithium batteries. Thin films of these compounds have been prepared by employing flash and thermal evaporation techniques. The films are systematically characterized by studying structural, optical and electrical properties in relation with the growth conditions.Electrochemical properties of lithium galvanic thin film cells of 100 muA h capacity are investigated. Thermodynamic data show that microbatteries fabricated with films formed at moderate temperature exhibit a monotonous discharge voltage indicating that the material remains in the single phase even for large intercalation ratio. The lithium diffusivity increases with the temperature T(s) of preparation of the film and reaches a value of 10(-11) cm2 S-1 in LixMoO3 and 10(-9) cm2 S-1 in LixV6O13 for T(s) = 250-degrees-C.

We have investigated the electrochemical and transport properties of lithium-intercalated NiPS3. Thermodynamic and kinetic results have been obtained by the modified galvanostatic intermittent titration technique for the long-time regime in the compositional range 0 ⩽ x ⩽ 1.5. The chemical diffusion coefficient of lithium in LixNiPS3 is composition dependent and the average value is 10−9 cm2 s−1 at room temperature. The partial ionic conductivity is estimated from the experimental determination of D∗ and W and a value of σite(Li) is 2 × 10−3 ω−1 cm−1 at x = 1.0. These transport properties are compared with those obtained in a galvanic cell with a composite electrode, i.e. a mixture of active material, solid electrolyte, acetylene black and polytetrafluoroethylene. Electrochemical titration during the discharge under moderate current drain shows lower values for the transport properties in a medium which is out of equilibrium.

MoO3 is one of the most interesting layered intercalation materials with orthorhombic symmetry because of its use in solid state batteries and display systems. In the present investigation thin films of MoO3 were prepared by the flash evaporation technique on silica glass substrates maintained in the temperature range 30–300°C. The films were systematically characterized by studying their optical, electrical and electrochemical properties. The bandgap for the films deposited at room temperature is evaluated at 3.15 eV. The bandgap decreases with increasing substrate temperature. The electrical conductivity is in the range 10−3–10−5S−1 cm−1 and further decreases to 10−6–10−7S−1 cm−1 by heat treatment at 350°C. Several electrochemical cells of configuration MoO3/LiClO4-PC/Li were fabricated with a capacity of 70 μA h and studied. EMF of 3.1 V is measured and 1.5 electron is transferred in the host. Cells are discharged with a current density of 100 μA cm−2 without strong polarization. The measured lithium diffusivity in MoO3 films is in the range 10−11–10−12 cm2 s−1.

The transport properties and far-infrared reflectivity of BiSI, BiTel, SbTeI, Bi2Se3 and Bi2S3 have been studied, and the results show a good agreement between the two techniques. Lithium insertion within metal-chalcogen-halogen compounds has been carried out using Li/LiClO4-PC/MChI galvanic cells at room temperature. Electrochemical potential spectroscopy measurements show the different regimes involved in the insertion reaction.

The effects of intercalation on the transport properties of the layered chalcogenide material In2Se3 are reported and discussed. Transport measurements have been carried out using both Hall effect and far-infrared reflectivity spectroscopy from which conductivity and Hall mobility are deduced. Spectra of intercalated samples clearly show the Drude edge shift and are analysed using the single-carrier Drude model. The charge transfer between the intercalant lithium atoms and the electron bands of the host upon intercalation is discussed.