Ion formation mechanism of cortisone molecules and clusters in charged nanodroplets

doi:10.1039/d2cp04615f

	Ion formation mechanism of cortisone molecules and clusters in charged nanodroplets
	Jiang, Shuai 3; Apsokardu, Michael J.2; Liu, Yi-Rong 3; Wang, Chun-Yu 3; Huang, Teng 1; Johnston, Murray V.2
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2022-11-23
卷号	24
ISSN号	1463-9076
DOI	10.1039/d2cp04615f
通讯作者	Jiang, Shuai(shuaijiang@ustc.edu.cn) ; Johnston, Murray V.(mvj@udel.edu)
英文摘要	Mass spectrometry measurements coupled with classical molecular dynamics (MD) simulations have been conducted in recent years to understand the final stage of ion formation in electrospray ionization (ESI). Here, to characterize the ion formation mechanism in the recently developed droplet-assisted ionization (DAI) source, MD simulations with various conditions (solute number, temperature, ions, composition) were performed to help explain DAI-based measurements. The specific binding ability of cortisone with preformed ions (ions of sodium, cesium and iodide) in evaporating nanodroplets makes the ion formation process characteristic of both the ion evaporation and charge residue models (IEM and CRM, respectively). Most preformed ions are ejected with dozens of solvent molecules to form gas-phase ions by IEM, while clusters of one or more cortisone molecules with one or more preformed ions remain in the evaporating droplet to form gas-phase ions by CRM. As the ratio of cortisone molecules to preformed ions increases, the number of preformed ions held in the droplet without ejection by the IEM increases. In other words, increasing the molecular solute to preformed ion ratio in the droplet increases the fraction of gas-phase ions formed by CRM relative to IEM. The increase in CRM relative to IEM is accompanied by an increase in the calculated activation energy barrier, which can explain the activation energy measurements by DAI, where droplets without preformed ions exhibit higher activation energies for gas-phase ion formation than droplets containing large numbers of preformed ions.
资助项目	National Natural Science Foundation of China ; [41877305]
WOS关键词	ELECTROSPRAY-IONIZATION ; POTENTIAL FUNCTIONS ; PARTICLE FORMATION ; EVAPORATION ; DROPLETS ; ENERGY ; PROTEINS ; GROWTH ; BEAMS
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000885141200001
资助机构	National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/130305]
专题	中国科学院合肥物质科学研究院
通讯作者	Jiang, Shuai; Johnston, Murray V.
作者单位	1.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Lab Atmospher Physico Chem, Hefei 230031, Anhui, Peoples R China 2.Univ Delaware, Dept Chem & Biochem, Newark, DE 19716 USA 3.Univ Sci & Technol China, Sch Informat Sci & Technol, Hefei 230026, Anhui, Peoples R China
推荐引用方式 GB/T 7714	Jiang, Shuai,Apsokardu, Michael J.,Liu, Yi-Rong,et al. Ion formation mechanism of cortisone molecules and clusters in charged nanodroplets[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2022,24.
APA	Jiang, Shuai,Apsokardu, Michael J.,Liu, Yi-Rong,Wang, Chun-Yu,Huang, Teng,&Johnston, Murray V..(2022).Ion formation mechanism of cortisone molecules and clusters in charged nanodroplets.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,24.
MLA	Jiang, Shuai,et al."Ion formation mechanism of cortisone molecules and clusters in charged nanodroplets".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 24(2022).