[en] Polystyrene (PS) is a thermoplastic polymer commonly used in various applications due to its bulk properties. Designing functional polystyrenes with well-defined structures for targeted applications is of significant interest due to the rigid and apolar nature of the polymer chain. Progress is hindered to date by the limitations of current analytical methods in defining the atomistic-level folding of the polymer chain. The integration of ion mobility spectrometry and molecular dynamics simulations is beneficial in addressing these challenges. However, data on gas-phase polystyrene ions are rarely reported in the literature. We herein investigate the gas phase structure of polystyrene ions with different end groups to establish how the nature and the rigidity of the monomer unit affect the charge stabilization. We find that, in contrast to polar polymers in which the charges are located deep in the ionic globules, the charges in the PS ions are rather located at the periphery of the polymer backbone, leading to singly and doubly charged PS ions adopting dense elliptic-shaped structures. Molecular dynamics (MD) simulations indicate that the folding of the PS rigid chain is controlled by phenyl ring interactions with the charge ultimately remaining excluded from the core of the globular ions, whereas the folding of polyether ions is initiated by the folding of the flexible polyether chain around the sodium ion that remains deeply enclosed in the core of the ions.
Disciplines :
Chemistry
Author, co-author :
Naskar, Sarajit ; Université de Mons - UMONS > Faculté des Sciences > Service de Synthèse et spectrométrie de masse organiques ; Center for Materials Science, School of Chemistry and Physics, Queensland University of Technology (QUT), 2 George Street, Brisbane, Queensland 4000, Australia
Minoia, Andrea; Laboratory for Chemistry of Novel Materials, Center of Innovation and Research in Materials and Polymers (CIRMAP), University of Mons - UMONS, 23 Place du Parc, B-7000 Mons, Belgium
DUEZ, Quentin ; Université de Mons - UMONS > Faculté des Sciences > Service de Synthèse et spectrométrie de masse organiques
Izuagbe, Aidan; Center for Materials Science, School of Chemistry and Physics, Queensland University of Technology (QUT), 2 George Street, Brisbane, Queensland 4000, Australia
DE WINTER, Julien ; Université de Mons - UMONS > Faculté des Sciences > Service de Synthèse et spectrométrie de masse organiques
Blanksby, Stephen J ; Center for Materials Science, School of Chemistry and Physics, Queensland University of Technology (QUT), 2 George Street, Brisbane, Queensland 4000, Australia
Barner-Kowollik, Christopher ; Center for Materials Science, School of Chemistry and Physics, Queensland University of Technology (QUT), 2 George Street, Brisbane, Queensland 4000, Australia
Cornil, Jérôme ; Laboratory for Chemistry of Novel Materials, Center of Innovation and Research in Materials and Polymers (CIRMAP), University of Mons - UMONS, 23 Place du Parc, B-7000 Mons, Belgium
GERBAUX, Pascal ; Université de Mons - UMONS > Faculté des Sciences > Service de Synthèse et spectrométrie de masse organiques
Language :
English
Title :
Polystyrene Chain Geometry Probed by Ion Mobility Mass Spectrometry and Molecular Dynamics Simulations.
Publication date :
02 October 2024
Journal title :
Journal of the American Society for Mass Spectrometry
S836 - Synthèse et spectrométrie de masse organiques S817 - Chimie des matériaux nouveaux
Research institute :
Biosciences Matériaux
Funders :
Centre for Materials Science, Queensland University of Technology Université de Mons F.R.S.-FNRS - Fonds de la Recherche Scientifique
Funding text :
The S2MOs lab is grateful to the \u201CFonds National de la Recherche Scientifique (FRS-FNRS)\u201D for financial support for the acquisition of the Waters Synapt G2-Si mass spectrometer. S.N. thanks UMONS and QUT for his Ph.D. thesis grant. Computational resources have been provided by the Consortium des E\u0301quipements de Calcul Intensif (CE\u0301CI), funded by the Fonds de la Recherche Scientifique de Belgique (F.R.S.-FNRS) under Grant no. 2.5020.11 and by the Walloon Region (ZENOBE and LUCIA Tier-1 supercomputers). Q.D. and J.C. are FNRS research fellows. C.B.-K. and S.B. acknowledge continued support from the Queensland University of Technology (QUT) and its Centre for Materials Science.The SMOs lab is grateful to the \u201CFonds National de la Recherche Scientifique (FRS-FNRS)\u201D for financial support for the acquisition of the Waters Synapt G2-Si mass spectrometer. S.N. thanks UMONS and QUT for his Ph.D. thesis grant. Computational resources have been provided by the Consortium des E\u0301quipements de Calcul Intensif (CE\u0301CI), funded by the Fonds de la Recherche Scientifique de Belgique (F.R.S.-FNRS) under Grant no. 2.5020.11 and by the Walloon Region (ZENOBE and LUCIA Tier-1 supercomputers). Q.D. and J.C. are FNRS research fellows. C.B.-K. and S.B. acknowledge continued support from the Queensland University of Technology (QUT) and its Centre for Materials Science.
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