A reactive force field study on the interaction of lubricant with diamond-like carbon structures

Roghayyeh Lotfi, A. S.M. Jonayat, Adri C.T. Van Duin, Mousumi M. Biswas, Robert Hempstead

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14 Scopus citations


We studied the degradation of a perfluoropolyether lubricant, i.e., D4OH, in the presence of different components present in hard disks including diamond-like carbon (DLC), using ReaxFF reactive force field based molecular dynamics simulations. To generate the DLC structure, a carbon-diamond structure was melted in an Ar-filled head space box at 7500 K, and was slowly cooled down to 3000 K. Then, a constant pressure (NPT) simulation was performed to adjust the sample volume and reduce the internal stress. Similarly, for growth of functionalized DLC, ethylene molecules were used as the carbon source and they were pyrolyzed in the presence of Ar atoms to make Hfunctionalized DLC (DLC:H). This DLC:H structure was subsequently heated in the presence of nitrogen molecules to make H/N functionalized DLC (DLC:H:N). The results indicate that, by controlling number of Ar atoms and N2 molecules, it is possible to achieve the experimental H/N/C composition and sp2/sp3 ratio composition targets. Final DLC and DLC:H:N structures have an sp3:sp2 ratio of 27.3, and 31.7%, respectively. Hydrogen and nitrogen contents of 17.9 and 13.7%, respectively, were obtained. After preparing the DLC structures, the spreading mechanism of lubricant droplet containing 9 D4OH strands was investigated over DLC and DLC:H:N structures. It was found that the speed of lubricant spreading over the nonfunctional structure (DLC) is higher than that for the functional structure (DLC:H:N). Moreover, our results indicated that the presence of both DLC and DLC:H:N affects the degradation chemistry of the lubricant.

Original languageEnglish (US)
Pages (from-to)27443-27451
Number of pages9
JournalJournal of Physical Chemistry C
Issue number48
StatePublished - Dec 8 2016

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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