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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Computational study of ion distributions at the air/liquid methanol interface
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Computational study of ion distributions at the air/liquid methanol interface

机译：空气/液体甲醇界面离子分布的计算研究

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Molecular dynamic simulations with polarizable potentials were performed to systematically investigate the distribution of NaCl, NaBr, NaI, and SrCl _2 at the air/liquid methanol interface. The density profiles indicated that there is no substantial enhancement of anions at the interface for the NaX systems, in contrast to what was observed at the air/aqueous interface. The surfactant-like shape of the larger more polarizable halide anions, which is part of the reason they are driven to air/aqueous interfaces, was compensated by the surfactant nature of methanol itself. These halide anions had on average an induced dipole of moderate magnitude in bulk methanol. As a consequence, methanol hydroxy groups donated hydrogen bonds to anions where the negatively charged side of the anion induced dipole pointed, and methyl groups interacted with anions where the positively charged side of the anion-induced dipole pointed. Furthermore, salts were found to disrupt the surface structure of methanol. For the neat air/liquid methanol interface, there is relative enhancement of methyl groups at the outer edge of the air/liquid methanol interface in comparison with hydroxy groups, but with the addition of NaX this enhancement was reduced somewhat. Finally, with the additional of salts to methanol, the computed surface potentials decreased, which is in contrast to what is observed in corresponding aqueous systems, where the surface potential increases with the addition of salts. Both of these trends have been indirectly observed with experiments. The surface potential trends were found to be due to the greater propensity of anions for the air/water interface that is not present at the air/liquid methanol interface.
机译：进行了具有可极化电位的分子动力学模拟，以系统研究NaCl，NaBr，NaI和SrCl _2在空气/液体甲醇界面上的分布。密度分布图表明，与在空气/水界面处观察到的相反，NaX系统界面处的阴离子没有实质性增强。更大极性的卤化物阴离子的表面活性剂状形状（这是它们被驱使进入空气/水界面的部分原因）被甲醇本身的表面活性剂性质所补偿。这些卤化物阴离子在本体甲醇中平均具有中等强度的诱导偶极子。结果，甲醇羟基将氢键提供给阴离子，在阴离子诱导的偶极子的带负电的一面朝上，而甲基与阴离子相互作用，在阴离子诱导的偶极子的带正电的一面朝上。此外，发现盐破坏了甲醇的表面结构。对于纯净的空气/液体甲醇界面，与羟基相比，空气/液体甲醇界面的外边缘处的甲基相对增强，但是通过添加NaX，这种增强会有所降低。最后，在甲醇中添加盐后，计算出的表面电势降低，这与在相应的水性体系中观察到的情况相反，在该水性体系中，表面电势随添加盐类而增加。通过实验间接观察到了这两种趋势。发现表面电势趋势是由于阴离子在空气/水甲醇界面上不存在的更大的空气/水界面倾向。

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