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首页> 外文期刊>Journal of mass spectrometry: JMS >Molecular dynamics of electrosprayed water nanodroplets containing sodium bis(2-ethylhexyl)sulfosuccinate
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Molecular dynamics of electrosprayed water nanodroplets containing sodium bis(2-ethylhexyl)sulfosuccinate

机译：含双（2-乙基己基）磺基琥珀酸钠的电喷雾水纳米滴的分子动力学

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摘要

The behavior of aqueous solutions of sodium bis(2-ethylhexyl)sulfosuccinate (AOTNa) subject to electrospray ionization (ESI) has been investigated by molecular dynamics (MD) simulations at three temperatures (350, 500 and 800 K). We consider several types of water nanodroplets containing AOTNa molecules and composed of a fixed number of water molecules (1000), N0 AOT AOT-anions (N~0 _(AOT) = 0, 5, 10) and N~0 _(Na) sodium ions (N~0 _(Na) = 0, 5, 10, 15, 20): in a short time scale (less than 1 ns), the AOTNa molecules, initially forming direct micelles in the interior of the water nanodroplets, are observed in all cases to diffuse nearby the nanodroplet surface, so that the hydrophilic heads and sodium ions become surrounded by water molecules, whereas the alkyl chains lay at the droplet surface. Meanwhile, evaporation of water molecules and of solvated sodium ions occurs, leading to a decrease of the droplet size and charge. At 350 K, no ejection of neutral or charged surfactant molecules is observed, whereas at 500 K, some fragmentation occurs, and at 800 K, this event becomes more frequent. The interplay of all these processes, which depend on the values of temperature, N~0 _(AOT) and N~ 0 _(Na) eventually leads to anhydrous charged surfactant aggregates with prevalence of monocharged ones, in agreement with experimental results of ESI mass spectrometry. The quantitative analysis of the MD trajectories allows to evidence molecular details potentially useful in designing future ESI experimental conditions.
机译：已通过分子动力学（MD）在三种温度（350、500和800 K）下对双（2-乙基己基）磺基琥珀酸钠（AOTNa）的水溶液进行电喷雾电离（ESI）的行为进行了研究。我们考虑几种类型的包含AOTNa分子的水纳米滴，它们由固定数量的水分子（1000），N0 AOT AOT阴离子（N〜0 _（AOT）= 0、5、10）和N〜0 _（Na钠离子（N〜0 _（Na）= 0、5、10、15、20）：在短时间内（小于1 ns），AOTNa分子首先在水纳米液滴内部形成直接胶束在所有情况下，都会观察到α，β扩散到纳米液滴表面附近，从而亲水性头部和钠离子被水分子包围，而烷基链位于液滴表面。同时，发生水分子和溶剂化钠离子的蒸发，导致液滴尺寸和电荷减小。在350 K下，未观察到中性或带电表面活性剂分子的喷射，而在500 K下，发生了一些断裂，而在800 K下，此事件变得更加频繁。所有这些过程的相互作用取决于温度，N〜0 _（AOT）和N〜0 _（Na）的值，最终导致无水表面活性剂聚集体以单电荷形式普遍存在，这与ESI的实验结果一致质谱。 MD轨迹的定量分析可以证明分子细节，这些细节可能对设计未来的ESI实验条件有用。

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