The technological landscape for industrial processes handling asphaltene is evolving at a rapid pace due to the increase in the extraction of heavy crude oil. The main underlying challenges in this regard are the flow assurance, the recovery of the spent solvent, and the sophisticated extractor setup required to develop the process to an industrial scale. The number of studies focused on the handling of the asphaltene at the atomic and molecular scales is growing enormously in order to identify new sustainable solvents for the effective extraction of asphaltene from heavy crude oil or oil-bearing sands. This Perspective focuses on the importance of density functional theory and molecular dynamics simulations to explore the broader range of asphaltene inhibitors, e.g., nanoparticles, ionic liquids, and deep eutectic solvents, to prevent asphaltene precipitation. We provide a concise overview of the major accomplishments, analyze the aspects that require attention, and highlight the path-breaking studies having a significant impact on the process of chemical enhanced oil recovery from heavy crude oil reservoirs primarily based on atomistic and molecular simulations.

Purpose: Prednisolone, a synthetic corticosteroid drug, is extensively utilized to treat inflammatory diseases and regulates metabolism and the immune system in cancer treatment. However, these drugs are toxic and cause severe side effects if administrated for long durations and in large doses. This work intends to study the atomistic interactions of popular polymeric carrier like PLGA with the drug and thereby provide insights into achieving better loading and a sustained release. Methods: Molecular dynamics (MD) simulations of prednisolone (drug) encapsulated in Poly Lactic-co-Glycolic acid (PLGA) are performed in this study. Grand Canonical Monte Carlo (GCMC) simulations with MD simulations are conducted to determine the water penetration in PLGA polymer and polymer stability in water. The investigations from this study encompasses structural and dynamical parameters, including the end-to-end distance, radius of gyration of polymer chains, interaction energy, and diffusion coefficient of the drug. Results: The polymer-drug interactions are studied and identified from the simulation data of PLGA(75:25) and PLGA(50:50) polymers with prednisolone in an aqueous medium for optimal drug carrying capacity and effective drug release. Also, the polymeric systems of PLGA(75:25) and PLGA(50:50) are analyzed with the water penetrant loading using the Grand Canonical Monte Carlo (GCMC) and MD simulations. Water loading analysis revealed that PLGA(75:25) has the highest swelling compared to PLGA(50:50). Conclusion: This study highlights the characteristics and critical parameters for developing an optimal drug delivery system by investigating polymer-drug interactions, drug encapsulation, and water uptake in polymers using MD and GCMC simulations.