Doxorubicin is cytotoxic anthracycline antibiotic drug used in cancer treatment. The drug's efficacy in various kinds of cancer made its usage dominant for treating cancers. In this study, we determined the solubility of the doxorubicin in three different polymers, i.e., poly (N-isopropyl acrylamide), polyethylene glycol, and polyvinyl pyrrolidone, to increase the doxorubicin's drug efficacy on the targeted tumor site. We investigated the doxorubicin-polymer interactions with carbon-nanotube in the aqueous environment for the targeted delivery application using classical molecular dynamics simulations. An in-depth atomistic insight into polymer interaction with the drug/carbon-nanotube/water is obtained within the study. We have critically analyzed various properties such as interaction energy, hydrogen bonds between polymer-drug and polymer-water, the diffusion coefficient of the drug, end-to-end distance, radius of gyration of the polymer chains, and finally, drug density contours for different drug to polymer ratios. Our results explain the selection of effective monomer chain length of polymer and the suitability of the polymer carrier with doxorubicin.@en

One of the major constituents of heavy oil is asphaltenes. They are responsible for numerous problems in petroleum downstream and upstream processes, such as catalyst deactivation in heavy oil processing and blocking pipes while transporting crude oil. Probing the efficiency of new nonhazardous solvents in separating asphaltenes from crude oil is key to avoid conventional volatile and hazardous solvents by replacing these conventional solvents with new ones. In this work, we have investigated the efficiency of ionic liquids to separate asphaltenes from organic solvents (such as toluene and hexane) using molecular dynamics simulations. Triethylammonium-dihydrogen-phosphate and triethylammonium acetate ionic liquids are considered in this work. Various structural and dynamical properties are calculated, such as radial distribution function, end-to-end distance, trajectory density contour, and diffusivity of asphaltene in the ionic liquid-organic solvent mixture. Our results explain the role of anions, i.e., dihydrogen-phosphate and acetate ions, in separating asphaltene from toluene and hexane. Our study provides an important revelation about the dominant role played by the IL anion in intermolecular interactions which depends on the type of solvent (i.e., toluene or hexane) in which the asphaltene is present. The anion induces enhanced aggregation in the asphaltene-hexane mixture compared to the asphaltene-toluene mixture. The molecular insights obtained within this study on the role played by ionic liquid anion in asphaltene separation are key for the preparation of new ionic liquids for asphaltene precipitation applications.@en