Evaluating the behaviour of deep eutectic solvent electrolytes on 2D Ca2C MXene anode for the Li-ion batteries.

Rechargeable Li-ion batteries (LIBs) are one of the green energy storage devices that have been utilized in large-scale devices. Hence, improving the LIBs performance plays a crucial role in many industrial sectors. Herein, we introduce a novel electrode and electrolytes for improving the LIBs efficiency. The deep eutectic solvents (DESs) electrolytes based on lithium bis[(trifluoromethyl)sulfonyl] imide (Li[TFSI]) and two different ratios of 2,2,2-trifluoroacetamide (TFA): (Li[TFSI] : 2TFA and Li[TFSI] : 4TFA), and the calcium carbide monolayer (Ca2C-ML) MXene were used as an anode in the LIBs. The molecular dynamics (MD) simulation and density functional theory (DFT) calculations are performed to evaluate the interaction and orientation of DESs on Ca2C-ML. The density profiles, pair correlation functions, mean square displacement (MSD), diffusion coefficient, ionic conductivity, molecular orientation, and charge density profiles analyses are performed to determine the behavior of DESs on Ca2C-ML. The results indicate that in both DESs, the adsorption of Li+ cations and TFA species on the Ca2C surface is more than that of the [TFSI]- anions. However, the interaction of Li+ cations on the Ca2C surface in Li[TFSI]:2TFA is stronger than in Li[TFSI]:4TFA. Because the adsorption of Li+ on the Ca2C occurs favorably, the low intercalation potential of Li+ on the Ca2C anode can be predicted. Additionally, the simulations are carried out at higher temperatures (333.15 K, 353.15 K, and 373.15 K), and the enhancement in MSD, diffusion coefficient, and ionic conductivity is observed by increasing the temperature. Meanwhile, the low open-circuit voltage (0.30 V) during the Li-ion intercalation processes further shows the advantages of Ca2C MXene as a potential candidate for LIB anodes. Overall, it is hoped that these findings will provide guidance for the future design of high efficiency LIBs using the Li-based DESs electrolytes and novel MXene anodes.

Exploring the permeability of covid-19 drugs within the cellular membrane: a molecular dynamics simulation study.

The diffusion of drugs into the cellular membrane is an important step in the drug delivery systems. Furthermore, predicting the interaction and permeability of drugs across the cellular membrane could help scientists to design bioavailable and high-efficient drugs. Discovering the COVID-19 drugs has recently drawn remarkable attention to tackle its outbreak. Due to the rapid replication of the coronavirus in the human body, searching for highly permeable drugs into the cellular membrane is vital. Herein, we performed the molecular dynamics (MD) simulation and density functional (DFT) calculations to investigate the permeability of keto and enol tautomers of the favipiravir (FAV) as well as hydroxychloroquine (HCQ) COVID-19 drugs into the cellular membrane. Our results reveal that though both keto and enol tautomers of the FAV are feasible to transfer through the cellular membrane, the keto form moves faster and diffuses deeper; however, the HCQ molecules aggregate in the water phase and remain near the cellular membrane. It is worth pointing out that the obtained results are consistent with the reactivity trends projected by the calculated reactivity descriptors of the considered drugs. Despite the pair correlation function and H-bond analyses revealing the interactions between the membrane and HCQ, the aggregation of the HCQ molecules resists their passage through the cellular membrane. Besides, the lower free energy barrier of FAV confirms its higher permeability than HCQ. These findings suggest that due to the deeper permeability of the FAV drug, its effectiveness can be more than that of HCQ. These molecular insights might help with a better understanding of the interactions between COVID-19 drugs and cellular membranes. Moreover, these theoretical findings could help experimental researchers find high-efficient strategies for COVID-19 therapy.

From Micelles to Vesicle and Membrane Structures of Double-Strand Ionic Liquids in Water: Molecular Dynamics Simulation.

The structures of novel double-strand imidazolium iodide ionic liquids (ILs)-based lipid in the water phase have been studied in this research. We report the effect of alkyl chain length of 1,3-dimethyl-4,5-dialkyl-imidazolium iodide([2(Me)2(C n)im]I, n = 7, 11, 15) ILs on their structures in the aqueous solution by molecular dynamics simulation. The structure details of IL clusters lead to the various aggregation forms by increasing the alkyl chain length of ILs. The ILs with n = 7 and 11 can help develop micelle structures of different sizes, and the IL with n = 15, the benign IL, feasible to develop lipidlike vesicle. To obtain more details about bilayer properties, [2(Me)2(C15)im]I IL is investigated by different IL/water ratios in this study exclusively. The [2(Me)2(C15)im]I IL bilayer thickness and deuterium order parameters are compared with lipid membrane, and they reveal a small difference. The energies, radial distribution functions, spatial distribution function, cluster size, number density, and membrane properties all prove that the stable IL vesicle is formed in the dilute solution but the membrane is formed in the concentrated aqueous solution of [2(Me)2(C15)im]I.

Sum frequency generation spectroscopy of tetraalkylphosphonium ionic liquids at the air-liquid interface.

Sum frequency generation (SFG) spectroscopy is a nonlinear vibrational spectroscopic technique used in the study of interfaces, due to its unique ability to distinguish surface molecules that have preferential ordering compared to the isotropic bulk. Here, a series of alkyltrioctylphosphonium chloride ionic liquids, systematically varied by cation structure, were characterized at the air-liquid interface by SFG. The effect on surface structure resulting from molecular variation (i.e., addition of cyano- and methoxy-functional groups) of the cation alkyl chain was investigated. SFG spectra in the C-H stretching region (2750-3100 cm-1) for [P8 8 8 n ][Cl], where n = 4, 5, 8, 10, 12, or 14, showed characteristic changes as the alkyl chain length was increased. Spectral profiles for n = 4, 5, 8, or 10 appeared similar; however, when the fourth alkyl chain was sufficiently long (as in the case of n = 12 or n = 14), abrupt changes occurred in the spectra. Molecular dynamics (MD) simulation of a slab of each ionic liquid (with n = 8, 10, or 12) confirmed gauche defects, with enhancement for the long alkyl chain and an abrupt increase of gauche occurrence from n = 8 to n = 10. A comparison of the tilt angle distribution from the simulation and the SFG analysis show a broad distribution of angles. Using experimental SFG spectra in conjunction with MD simulations, a comprehensive molecular picture at the surface of this unique class of liquids is presented.