Polystyrene Chain Geometry Probed by Ion Mobility Mass Spectrometry and Molecular Dynamics SimulationsClick to copy article linkArticle link copied!
- Sarajit NaskarSarajit NaskarOrganic Synthesis and Mass Spectrometry Laboratory, Center of Innovation and Research in Materials and Polymers (CIRMAP), University of Mons - UMONS, 23 Place du Parc, B-7000 Mons, BelgiumCenter for Materials Science, School of Chemistry and Physics, Queensland University of Technology (QUT), 2 George Street, Brisbane, Queensland 4000, AustraliaLaboratory 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, BelgiumMore by Sarajit Naskar
- Andrea MinoiaAndrea MinoiaLaboratory 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, BelgiumMore by Andrea Minoia
- Quentin DuezQuentin DuezOrganic Synthesis and Mass Spectrometry Laboratory, Center of Innovation and Research in Materials and Polymers (CIRMAP), University of Mons - UMONS, 23 Place du Parc, B-7000 Mons, BelgiumMore by Quentin Duez
- Aidan IzuagbeAidan IzuagbeCenter for Materials Science, School of Chemistry and Physics, Queensland University of Technology (QUT), 2 George Street, Brisbane, Queensland 4000, AustraliaMore by Aidan Izuagbe
- Julien De WinterJulien De WinterOrganic Synthesis and Mass Spectrometry Laboratory, Center of Innovation and Research in Materials and Polymers (CIRMAP), University of Mons - UMONS, 23 Place du Parc, B-7000 Mons, BelgiumMore by Julien De Winter
- Stephen J. BlanksbyStephen J. BlanksbyCenter for Materials Science, School of Chemistry and Physics, Queensland University of Technology (QUT), 2 George Street, Brisbane, Queensland 4000, AustraliaMore by Stephen J. Blanksby
- Christopher Barner-KowollikChristopher Barner-KowollikCenter for Materials Science, School of Chemistry and Physics, Queensland University of Technology (QUT), 2 George Street, Brisbane, Queensland 4000, AustraliaMore by Christopher Barner-Kowollik
- Jérôme CornilJérôme CornilLaboratory 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, BelgiumMore by Jérôme Cornil
- Pascal Gerbaux*Pascal Gerbaux*Email: [email protected]Organic Synthesis and Mass Spectrometry Laboratory, Center of Innovation and Research in Materials and Polymers (CIRMAP), University of Mons - UMONS, 23 Place du Parc, B-7000 Mons, BelgiumMore by Pascal Gerbaux
Abstract
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.
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