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Molecular Dynamics Simulation of Coulomb Explosion Processes

机译:库仑爆炸过程的分子动力学模拟

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摘要

Irradiation of clusters with intense femtosecond laser pulses has been found to oftentimes produce highly charged ion fragments resulting from Coulomb explosion of the cluster under investigation. When a time-of-flight mass spectrometer is used for detection, double peaks can be observed for these multicharged species due to the different arrival times of backward and forward ejected ions. Kinetic energy release values can be calculated from these peaks splittings and also can be directly measured from cutoff potentials using a reflectron as an energy analyzer. The experimental values determined with both of these methods are surprisingly large, typically on the order of several hundred electronvolts. The purpose of the work reported herein is to model the temporal evolution of a cluster system after the ionization event, using MD simulations on a level of pure electrostatic interactions between the formed ion cores. The results give insight into how composition, size, structure, and charge distribution in the initially ionized cluster influence the kinetic energy distribution of the ejected ions.
机译:已经发现,用强飞秒激光脉冲照射簇经常会由于研究中的簇的库仑爆炸而产生高电荷的离子碎片。当使用飞行时间质谱仪进行检测时,由于向后和向前喷射离子的到达时间不同,这些多电荷物质可观察到双峰。动能释放值可以由这些峰分裂计算得出,也可以使用反射器作为能量分析仪根据截止电位直接测量。用这两种方法确定的实验值都非常大,通常约为数百电子伏特。本文报道的工作目的是在形成离子核之间的纯静电相互作用水平上使用MD模拟对电离事件后的簇系统的时间演化进行建模。结果使人们深入了解了初始电离簇中的组成,尺寸,结构和电荷分布如何影响所喷射离子的动能分布。

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