Observation of Magic Number Clusters from Thermal Dissociation Molecular Dynamics Simulations of Lithium Formate Ionic Clusters

Jincheng Zhang; Bogdan Bogdanov; Andrew Parkins; C Michael McCallum

doi:10.1021/acs.jpca.0c01973

Observation of Magic Number Clusters from Thermal Dissociation Molecular Dynamics Simulations of Lithium Formate Ionic Clusters

J Phys Chem A. 2020 May 7;124(18):3535-3541. doi: 10.1021/acs.jpca.0c01973. Epub 2020 Apr 23.

Authors

Jincheng Zhang¹, Bogdan Bogdanov², Andrew Parkins³, C Michael McCallum³

Affiliations

¹ Beijing Normal University, Beijing 100875, China.
² Shimadzu Scientific Instruments, Pleasanton, California 94566, United States.
³ Department of Chemistry, University of the Pacific, Stockton, California 95212, United States.

PMID: 32286071
DOI: 10.1021/acs.jpca.0c01973

Abstract

Molecular dynamics (MD) simulations are well positioned to elucidate the aspects of electrospray ionization (ESI) and high-energy collision dissociation (HCD), as well as give insight into processes that involve neutral species that cannot be observed experimentally in ESI, HCD, and collision-induced dissociation (CID). Here, we utilize temperature dissociation molecular dynamics (TDMD) to model the HCD/CID of lithium formate clusters carrying a single positive charge. These simulations successfully reproduce the experimental ESI HCD spectra of lithium formate solutions and also support the existence of magic number clusters (MNCs) that have been observed. The simulations also provide strong evidence that the main fragmentation channel of such clusters involves neutral (LiHCOO)₂ dimers.