Molecularly imprinted polymers (MIPs) are a growing highlight in polymer chemistry. They are chemically and thermally stable, may be used in a variety of environments, and fulfill a wide range of applications. Computer-aided studies of MIPs often involve the use of computational techniques to design, analyze, and optimize the production of MIPs. Limited information is available on the computational study of interactions between the epinephrine (EPI) MIP and its target molecule. A rational design for EPI-MIP preparation was performed in this study. First, density functional theory (DFT) and molecular dynamic (MD) simulation were used for the screening of functional monomers suitable for the design of MIPs of EPI in the presence of a crosslinker and a solvent environment. Among the tested functional monomers, acrylic acid (AA) was the most appropriate monomer for EPI-MIP formulation. The trends observed for five out of six DFT functionals assessed confirmed AA as the suitable monomer. The theoretical optimal molar ratio was 1:4 EPI:AA in the presence of ethylene glycol dimethacrylate (EGDMA) and acetonitrile. The effect of temperature was analyzed at this ratio of EPI:AA on mean square displacement, X-ray diffraction, density distribution, specific volume, radius of gyration, and equilibrium energies. The stability observed for all these parameters is much better, ranging from 338 to 353 K. This temperature may determine the processing and operating temperature range of EPI-MIP development using AA as a functional monomer. For cost-effectiveness and to reduce time used to prepare MIPs in the laboratory, these results could serve as a useful template for designing and developing EPI-MIPs.

The aim of the current study is to investigate the effect of temperature and degree of polymerisation on the thermodynamic interaction of perfluorinated compounds (PFCs) into plastics. The occurrence of contaminants of emerging concern such as pharmaceutical drugs, PFCs, microplastics (MPs), etc., in sources of drinking water have posed significant health risks to aquatic life and humans in recent years. These organic pollutants can interact with MPs and pose much higher health risks; consequently, MPs become a transport vector and thus alter their migration as well as occurrence in the environment. The purpose of this paper is to examine the adsorption mechanism of perfluorooctanoic acid (PFOA), perfluorooctane sulfonic acid (PFOS), and sulfamethazine (SMT)—relative to water—on polyethylene (PE) and polypropylene (PP) using an extended Flory–Huggins approach. The results suggest that in an aqueous environment, both PFOA and PFOS may be taken up preferentially by PP and PE, although less strongly by PE. The degree of polymerisation of PE and PP did not significantly influence the observed behaviour. In terms of sorption affinity, the observed affinity was PFOA>PFOS>SMT which was consistence for both PE and PP.

Predicting clathrate hydrate phase equilibria is of interest in the area of natural gas exploitation. This proof of concept study presents the application of a simple lattice gas model and classical density functional theory coupled with van der Waals-Platteeuw theory to predict clathrate hydrate phase equilibria for several different hydrate-forming gas species. The dissociation pressure curve is predicted using adsorption isotherms predicted for the gas species in the crystal hydrate lattice. Comparisons are made between predicted phase equilibria (and other properties) and available experimental data.