X-ray induced fragmentation dynamics of doubly charged L-alanine in gas phase

29th International Conference on Photonic, Electronic, and Atomic Collisions

Wang, Yang^1,2 ; Levola, Helena^3 ; Rossich, Estefanía^1 ; Piekarski, Dariusz^1 ; Díaz-Tendero, Sergio^1 ; Kukk, Edwin^3 ; Alcamí, Manuel^1 ; Martín, Fernando^1,2,4

Departamento de Química, Universidad Autónoma de Madrid, Módulo 13, Madrid

28049, Spain^1

Instituto Madrileño de Estudios Avanzados en Nanociencia (IMDEA-Nanociencia), Madrid

28049, Spain^2

Department of Physics and Astronomy, University of Turku, Turku

FIN-20014, Finland^3

Condensed Matter Physics Center (IFIMAC), Universidad Autónoma de Madrid, Madrid

28049, Spain^4

关键词: Fragmentation dynamics;    Gasphase;    L-alanine;    MD simulation;    Molecular fragmentation;    Theoretical study;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/635/11/112094/pdf
DOI  :  10.1088/1742-6596/635/11/112094

来源: IOP

【 摘 要 】

The molecular fragmentation of doubly charged L-alanine in gas phase was studied in radiation synchrotron experiments. In this presentation, we summarize our theoretical study on the dynamics of this fragmentation, using various computational methods. We show that in practice the ground state MD simulations are able to statistically reproduce the experimental results of the photo-fragmentation initiated at the excited state.