A computational study of polydimethylsiloxane derivatives as a semi-permeable membrane for in-field identification of naphthenic acids in water using portable mass spectrometry

A detailed computational study has been performed to assess the possibility of applying polydimethylsiloxane (PDMS) and its structurally similar derivatives as semi-permeable membranes filter two naphthenic, cyclohexanecarboxylic 2-norbornaneacetic, acids using a portable mass spectrometer. Several state-of-the-art levels theory have used understand interactions between PDMS naphthenic acids, which enabled us consider membrane design in both liquid gas phases. Molecular dynamics (MD) simulations evaluate interaction energy PDMS-based layers presence water molecules, scenario that corresponds most realistic conditions. Density functional tight-binding (DFTB) calculations were obtain energies chains allowed phase. (DFT) investigate electron density interacting molecular species, was basis identify noncovalent responsible for binding acids. Finally, symmetry-adapted perturbation (SAPT) approach decompose into meaningful physical components one principally contributes attraction. Our indicate some significant potential be practically applied filtration 2-norbornaneacetic