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Enhanced Acid Dissociation at the Solid/Liquid Interface

In: High Performance Computing in Science and Engineering ' 18

Author

Listed:
  • Dominika Lesnicki

    (Johannes Gutenberg University Mainz)

  • Marialore Sulpizi

    (Johannes Gutenberg University Mainz)

Abstract

In this chapter we review some recent results from first principles molecular dynamics simulations which show how molecular properties, such as proton dissociation, can be influenced upon adsorption at a solid/liquid interface. In particular, we discuss in details the increased acidity of pyruvic acid at the quartz /water interface, which is of relevance for the chemistry of the atmosphere. Our simulations unveil the special role of the microsolvation at interface, as well as the role of the silanols in stabliziing the deprotonated form of the acid. The enhanced acidity at the hydrophilic quartz/water interface is at odd with what typically found at the water/air interface where acidity is normally reduced, and the associated form of the acidity stabilized.

Suggested Citation

  • Dominika Lesnicki & Marialore Sulpizi, 2019. "Enhanced Acid Dissociation at the Solid/Liquid Interface," Springer Books, in: Wolfgang E. Nagel & Dietmar H. Kröner & Michael M. Resch (ed.), High Performance Computing in Science and Engineering ' 18, pages 141-151, Springer.
    • Handle: RePEc:spr:sprchp:978-3-030-13325-2_9
    DOI: 10.1007/978-3-030-13325-2_9
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