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Interactions of dimethyl methyl phosphonate with hydrated Nafion membranes

机译：二甲基膦酸酯与水合Nafion膜的相互作用

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The interaction of dimethylmethylphosphonate (DMMP) with hydrated polyelectrolyte membrane (PEM) of Nafion type is explored using molecular dynamics simulations. DMMP is a polar hydrophilic solvent soluble in water that is able to accept but unable to donate hydrogen bonds. It has three hydrophobic methyl groups that interact well with the hydrophobic skeleton of polyelectrolyte materials. DMMP, as a non-poisonous example of organophosphorous compounds, is employed as a chemical warfare simulant. We show that the microphase segregation in PEM solvated in a mixture of hydrophilic solvents added is more complex than that in PEM hydrated in pure water. Although pure DMMP partly dissolves dehydrated Nafion polymer, in an excess of water DMMP neither mixes with the aqueous subphase nor dissolves in the hydrophobic subphase. DMMP concentrates at the interface between the subphases. The negatively charged ionic groups of Nafion sidechains and positive counterions are submerged in the aqueous subphase. In thin layers the aqueous subphase forms nanometer size channels that facilitates water and ion transport across the membrane. The results obtained reveal possible mechanisms of the diffusion of organophosphorous compounds in PEM and show that microsegregation in solvated PEM is highly sensitive to the nature of hydrophilic solvent.
机译：利用分子动力学模拟探讨了与氮型水合聚电解质膜（PEM）的二甲基甲基膦酰胺（DMMP）的相互作用。 DMMP是溶于能够接受但不能捐氢键的水溶液的极性亲水性溶剂。它具有三个疏水性甲基，其与聚电解质材料的疏水性骨架相互作用。作为有机磷化合物的非毒性实例，用作化学战争模拟剂DMMP。我们表明，在加入亲水性溶剂的混合物中溶解的PEM中的微相偏析比纯水中的PEM中更复杂。虽然纯DMMP部分溶解脱水的Nafion聚合物，但在过量的水DMP中既不与含水亚相的混合也不混合在疏水性亚相中。 DMMP专注于子双手之间的界面。 Nafion侧链的带负电荷的离子基团和正逆分浸没在水性亚相中。在薄层中，含水亚相形形成纳米尺寸通道，其促进水和离子输送到膜上。得到的结果揭示了有机磷化合物在PEM中扩散的可能机制，并表明溶剂化PEM中的微量测定对亲水性溶剂的性质非常敏感。

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