Predicting the Partitioning of Organic Compounds through Polymer Materials: Quantum Mechanical Applications

Chemical and microbiological safety of drinking water in distribution networks made of plastic pipes

“…In contrast, for non-polar compounds, the determined diffusivities reached much higher values and were, for example, 64.4-132 [10 À9 cm 2 /s] for dichloromethane (M v = 60.6 cm 3 ) and 56.9-96.7 [10 À9 cm 2 /s] for m-xylene (M v = 135.9 cm 3 ). In determining the permeation potential of organic compounds through organic polymeric materials, Skjevrak et al (2003Skjevrak et al ( , 2005 including PE and PVC, Zhang et al (2018) showed that for hydrocarbon group polymers, organic compound-polymer interactions play a key role. In the case of PE, the organic compounds are much smaller in size (orders of Å) than the pores of the polymer (1.32 μm) and easily penetrate them.…”

“…Unfortunately, most studies were based only on high concentrations of model compounds (Liu et al, 2019;Ryssel et al, 2015;Song et al, 2021;Tang et al, 2013), while none of the tests or developed models have yet assessed the mass transfer of contaminants occurring at low concentrations, corresponding to real conditions. In addition, an attempt to assess the phenomenon of permeation of organic compounds (pesticides, disinfection by-products or non-polar solvents) through PE has only been carried out on new pipes (Moser et al, 2005;Ong et al, 2008;Whelton et al, 2010Whelton et al, , 2011Zhang et al, 2018), which, unlike pipes in mains operation, have not been exposed to long-term continuous contact with oxidizing disinfectants.…”

“…His results point to intermolecular diffusion and diffusion in the liquid layer as key steps in the sorption of organic compounds in the polymer. The results of available studies indicate that PE has a significantly higher sorption capacity than PVC, as a consequence of its lower crystallinity (Liu et al, 2019; Zhang et al, 2018). Studies of the adsorption and desorption processes of hydrophobic organic compounds from fuels on PE‐ and PVC‐derived microplastic fragments have shown the possibility of storing hydrocarbons and releasing them back into the surrounding environment (Liu et al, 2019; Song et al, 2021).…”

The role of interaction between low molecular weight neutral organic compounds and a polyamide RO membrane in the rejection mechanism

“…The energetically stable conformers of our PA membrane model structure and their interactions with solute and water were rst searched with molecular mechanics using the Merck Molecular Force Field (MMFF) 30 employed in the Spartan'16 Parallel Suite (Wavefunction Inc.), 31 which has been widely used for various conformer searches including our previous study, [32][33][34][35] and the global minimum energies of the conformers were then calculated. Second, the structures of the top ve conformers were further optimized at the B3LYP 36,37 level with the 6-31*G basis set using Spartan'16.…”

How permeable could a reverse osmosis membrane be if it was specifically developed for uncharged organic solute rejection?

“…With increasing global concerns over water scarcity and the environment, the importance of considering impaired groundwater (GW) and surface water as viable drinking water sources has become increasingly pronounced (Pendergast & Hoek, 2011). Serious issues related to GW and surface water quality have been widely reported (Khanzada et al, 2020; Zhang, Howe, & Minakata, 2018). Trace organic pollutants, such as pesticides, hormones and sterols, pharmaceuticals and personal care products, industrial additives and byproducts, food additives, and water treatment byproducts, were detected in all 50 states and 80% of analyzed water streams in the United States (Focazio et al, 2008; Kolpin et al, 2002; Moran, Lapham, Rowe, & Zogorski, 2002).…”