Benchmarking and optimization of molecular simulation models of zinc dialkyldithiophosphate and calcium sulfonate oil additives

  • Philipp Ectors
  • Dirk ZahnEmail author
Original Paper


We present an ab initio based molecular mechanics model for prominent additives used in lubricants to moderate oil-steel interfaces. The force field is created for zinc dialkyldithiophosphate and calcium sulfonate charge neutral ligand-ion-ligand complexes and benchmarked to the widely spread generalized amber force field (GAFF). For the latter, comparison to quantum chemical calculations shows significant errors in terms of complex structure and formation energy. This is corrected by the newly created force field that is commensurate with GAFF but uses tailor-made ion-ligand van der Waals parameters. On this basis, we elucidate the association of additives with oil-hematite interfaces from molecular dynamics simulations.


Lubricant additives Oil-steel interfaces Molecular dynamics simulations 



  1. 1.
    Mosey NJ, Woo TK (2003) J Phys Chem A 107:5058CrossRefGoogle Scholar
  2. 2.
    Mosey NJ, Muser MH, Woo TK (2005) Science 307:1612CrossRefGoogle Scholar
  3. 3.
    Mosey NJ, Woo TK (2006) Tribol Int 39:979CrossRefGoogle Scholar
  4. 4.
    Wang J, Wolf RM, Caldwell JW, Kollman PA, Case DA (2004) J Comput Chem 25:1157CrossRefGoogle Scholar
  5. 5.
    Stepina V, Vesely V (1992) Lubricants and special fluids. Elsevier, AmsterdamGoogle Scholar
  6. 6.
    Celik A, Besergil B (2004) Indust Lubric Tribol 56:226CrossRefGoogle Scholar
  7. 7.
    Tang Z, Li S (2014) Curr Opin Solid State Mater Sci 18:119CrossRefGoogle Scholar
  8. 8.
    Spikes N (2015) Tribol Lett 60:5CrossRefGoogle Scholar
  9. 9.
    Liu P, Yu H, Ren N, Lockwood FE, Wang QJ (2015) Tribol Lett 60:34CrossRefGoogle Scholar
  10. 10.
    Frisch MJ et al (2010) Gaussian 09 revision C.01. Gaussian Inc., WallingfordGoogle Scholar
  11. 11.
    Todorov IT, Smith W, Trachenko K, Dove MT (2006) J Mater Chem 16:1911CrossRefGoogle Scholar
  12. 12.
    Helminger M, Wu B, Kollmann T, Neubauer M, Nagy G, Schwahn D, Pipich V, Faivre D, Zahn D, Fery A, Cölfen H (2015) Beilstein J Nanotech 6:134CrossRefGoogle Scholar

Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Lehrstuhl für Theoretische Chemie / Computer Chemie CentrumFriedrich-Alexander Universität Erlangen-NürnbergErlangenGermany

Personalised recommendations