How Are Completely Desolvated Ions Produced in Electrospray Ionization: Insights from Molecular Dynamics Simulations
How Are Completely Desolvated Ions Produced in Electrospray Ionization: Insights from Molecular Dynamics Simulations
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DOI：
10.1021/ac202103p
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发表时间：
2011-11-15
影响因子：
7.4
通讯作者：
Cann, Natalie M.
中科院分区：
文献类型：
--
作者：
Daub, Christopher D.;Cann, Natalie M.
我们应用分子动力学(MD)模拟来研究电喷雾电离(ESI)的最后阶段，在这个阶段，一个离子失去了所有相关的溶剂分子。通过对溶解离子的H(2O)O分子团簇施加电场，并包括不同压力的周围气体，我们证明了与气体的碰撞在去除最后一层溶剂方面起到了主要作用。我们对星系团通过与气体碰撞开始丢失分子所需的临界速度进行了定量预测，并提出这在实际的ESI实验中应该是重要的。到目前为止，在对ESI进程的讨论中还没有明确考虑到这种冲突。
We apply molecular dynamics (MD) simulations to study the final phase of electrospray ionization (ESI), where an ion loses all of its associated solvent molecules. By applying an electric field to a cluster of H(2)O molecules solvating an ion and including a surrounding gas of varying pressure, we demonstrate that collisions with the gas play a major role in removing this final layer of solvent. We make quantitative predictions of the critical velocity required for the cluster to start losing molecules via collisions with gas and propose that this should be important in real ESI experiments. Such collisions have heretofore not been explicitly considered in discussions of the ESI process.