The introduction of pharmaceuticals into aquatic ecosystems can lead to the generation of antibiotic-resistant bacteria. This paper employed molecular dynamics simulations to examine the interactions between cationic/anionic surfactants and two antibiotics or drugs, namely, ciprofloxacin and azithromycin. The analysis focused on many factors to elucidate the mechanism by which the surfactant bilayer molecular structure affects the selected antibiotics. These factors include the tilt angle, rotational angle of the surfactants, electrostatic potential, and charge density along the bilayers. Our molecular-level investigation of the adsorption mechanisms of hydrophobic (azithromycin) and hydrophilic (ciprofloxacin) drugs on the cationic/anionic surfactant bilayer offers a crucial understanding for comprehending the optimal selection of surfactants for effectively separating antibiotics.

Deep eutectic solvents (DESs) are industrially promising solvents and posses numerous applications in wide areas such as metal processing, synthesis media, synthesis of nanoparticles, gas sequestration and many more. In this work, we synthesized and investigated the performance of three deep eutectic solvents (DESs) i.e., reline, glyceline and ethaline in the separation of pure asphaltene from organic solvents, i.e., toluene and n-heptane using experimental techniques and classical molecular dynamics (MD) simulations. The DESs are prepared and characterized by Fourier transform infrared (FTIR) spectroscopy and density meter analysis. The separation and aggregation of asphaltene from the organic solvent phase into the DES phase at various DES concentrations are visually observed using optical microscopy. MD simulations are used to probe the end-to-end distance and diffusion coefficient of the asphaltene molecules in DESs-organic solvent mixtures. Further, the trajectory density contours of asphaltene in three DESs-toluene/n-heptane systems are calculated to analyze asphaltene aggregation in the presence of the DESs. Our experimental-simulations synergistic study shows the superior performance of glyceline DES in toluene and reline DES in n-heptane for efficient separation of the asphaltene.

The role of ionic liquid in asphaltene dissolution is studied using experimental characterization techniques, such as optical microscopic imaging analysis, 13C nuclear magnetic resonance (NMR), and Fourier transform infrared (FTIR) spectroscopy, along with molecular insights achieved using classical molecular dynamics (MD) simulations. The dissolution behavior of the asphaltenes in 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]) ionic liquid along with organic solvents, i.e., toluene and hexane, is investigated using optical images. The behavior of asphaltene aggregates in the solvent plus ionic liquid mixture is probed using FTIR and 13C NMR spectroscopic techniques. The structural and dynamical properties of the asphaltene aggregates mainly end-to-end distance, the diffusion coefficient of the asphaltene molecules, and the trajectory density contour of the asphaltene in the solvent plus ionic liquid mixture are probed using MD simulations. It is concluded from our combined experimental-MD study that the ionic liquid plays a key role in asphaltene separation from organic solvents under study.

The aggregation behavior of asphaltene in the toluene-hexane mixture is systematically investigated using experimental techniques such as optical microscopy and Fourier-transform infrared spectroscopy (FTIR) combined with molecular dynamics (MD) simulations. The optical images of various asphaltene concentrations are processed to determine the size of asphaltene aggregates. FTIR is performed within our work in order to understand the formation of aggregates and its interaction with the solvent mixture. MD simulations are employed to achieve atomistic insights into the aggregation behavior of asphaltene. The end-to-end distance of the asphaltene molecule is calculated for various asphaltene concentrations in the toluene-hexane mixture. The dynamical properties of the asphaltene aggregates such as the diffusion coefficient and shear viscosity are calculated. Further, an in-depth analysis of the density contours is performed to probe the clusterization of asphaltene. Thus obtained structural and dynamical properties of the asphaltene aggregates in the toluene-hexane mixture are compared with our experimental findings. Our results thereby highlight the importance of the combined experimental and theoretical study to achieve deeper and better insights into the aggregation behavior of asphaltene in toluene-hexane mixture.