Molecular dynamics simulation of the behaviour of the charged nanodroplet in electrospray

作者：Zou, Helin^*; Liu, Jing

来源：Micro & Nano Letters, 2012, 7(10): 1001-1004.

DOI：10.1049/mnl.2012.0673

• FIELD
• EVAPORATION
• NANOSCALE
• IONS

Molecular dynamics simulation method has been used in this Letter to investigate the behaviour of the charged nanodroplet in electrospray ionisation (ESI). The results indicate that: (i) two metastable states of the charged droplet exist after initial fierce fission because of over-charged condition in nitrogen atmosphere; (ii) nitrogen atmosphere accelerates the desolvation procedure, but it cannot lead to complete desolvation; therefore the methods of increasing the gas pressure, relative gas molecular mass and temperature are still needed; (iii) coexistence-area exists in the periphery of the droplet. The value 0.298 was applied to determine the liquid-vapour interface, exceeding which atoms with a local density were assigned to the liquid phase, and then the radius of the droplet was derived.

• 出版日期2012-10
• 单位大连理工大学