Anal Chem. 2011 Nov 15;83(22):8372-6. doi: 10.1021/ac202103p. Epub 2011 Oct 28.
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.
我们应用分子动力学（MD）模拟来研究电喷雾电离（ESI）的最终阶段，在这个阶段中，离子失去所有与其相关的溶剂分子。通过对一个由 H(2)O 分子组成的簇施加电场，该簇溶解了一个离子，并包含了一个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着重要作用。我们对通过与气体碰撞使簇开始失去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 实验中应该是很重要的。到目前为止，在讨论 ESI 过程时，这些碰撞还没有被明确考虑。
