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Quantum Chemical Studies of Free-Radical, Hindered Phenol Stabilizers

[+] Author Affiliations
Jim Pfaendtner, Linda J. Broadbelt, Q. Jane Wang

Northwestern University, Evanston, IL

Paper No. WTC2005-64007, pp. 659-660; 2 pages
doi:10.1115/WTC2005-64007
From:
  • World Tribology Congress III
  • World Tribology Congress III, Volume 1
  • Washington, D.C., USA, September 12–16, 2005
  • Conference Sponsors: Tribology Division
  • ISBN: 0-7918-4201-0 | eISBN: 0-7918-3767-X
  • Copyright © 2005 by ASME

abstract

Quantum chemical investigations of the action of hindered phenol radical stabilizers in lubricant degradation chemistry have been completed. We are currently developing the first mechanistic models of lubricant degradation with the aim of including the chemistry of additives such as radical stabilizers that are found in commercial lubricant formulations. A key component of development of these models is obtaining reliable estimates of the kinetic parameters for all reactions. Specifically, rate constants and structure-reactivity correlations for the interaction of hindered phenol radical stabilizers with small peroxy radicals have been sought using quantum chemistry and transition state theory. Accurate thermodynamic properties of hindered phenol radical stabilizers and structure-reactivity relationships have been obtained. Such relationships provide researchers the ability to quickly estimate reactivity of hindered phenol stabilizers using their thermodynamic properties and therefore may be useful in additive design.

Copyright © 2005 by ASME

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