Tribochemistry of phosphoric acid sheared between quartz surfaces: A reactive molecular dynamics study

Da Chuan Yue, Tian Bao Ma, Yuan Zhong Hu, Jejoon Yeon, Adri C.T. Van Duin, Hui Wang, Jianbin Luo

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

Tribochemical processes have profound consequences on tribological performance. In the present paper, the tribochemical mechanism of low friction state in the silica/phosphoric acid system is elucidated by reactive molecular dynamics (ReaxFF) simulations. The friction coefficient is found having strong positive correlation with the number of interfacial hydrogen bonds, which suggests that a weaker interfacial hydrogen bond network would favor a lower friction. The friction reduction mechanisms have been analyzed in two temperature regimes: For 300 ≤ T ≤ 600 K, no indication of tribochemical reaction is observed, and the friction coefficient decreases because of the accelerated molecular rotational and translational motion and the corresponding weakened hydrogen bond network. For 800 K ≤ T ≤ 1400 K, the occurrence of tribochemical reactions leads to a clustering and polymerization of the phosphoric acid molecules and generation of a considerable quantity of water molecules distributed mainly in the sliding interface which could act as lubricant, and a low friction state is reached with a friction coefficient of 0.02.

Original languageEnglish (US)
Pages (from-to)25604-25614
Number of pages11
JournalJournal of Physical Chemistry C
Volume117
Issue number48
DOIs
StatePublished - Dec 5 2013

Fingerprint

Quartz
phosphoric acid
Phosphoric acid
coefficient of friction
Molecular dynamics
friction
quartz
Friction
hydrogen bonds
molecular dynamics
friction reduction
translational motion
Hydrogen bonds
lubricants
sliding
molecules
indication
polymerization
occurrences
silicon dioxide

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Yue, Da Chuan ; Ma, Tian Bao ; Hu, Yuan Zhong ; Yeon, Jejoon ; Van Duin, Adri C.T. ; Wang, Hui ; Luo, Jianbin. / Tribochemistry of phosphoric acid sheared between quartz surfaces : A reactive molecular dynamics study. In: Journal of Physical Chemistry C. 2013 ; Vol. 117, No. 48. pp. 25604-25614.
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Tribochemistry of phosphoric acid sheared between quartz surfaces : A reactive molecular dynamics study. / Yue, Da Chuan; Ma, Tian Bao; Hu, Yuan Zhong; Yeon, Jejoon; Van Duin, Adri C.T.; Wang, Hui; Luo, Jianbin.

In: Journal of Physical Chemistry C, Vol. 117, No. 48, 05.12.2013, p. 25604-25614.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Tribochemistry of phosphoric acid sheared between quartz surfaces

T2 - A reactive molecular dynamics study

AU - Yue, Da Chuan

AU - Ma, Tian Bao

AU - Hu, Yuan Zhong

AU - Yeon, Jejoon

AU - Van Duin, Adri C.T.

AU - Wang, Hui

AU - Luo, Jianbin

PY - 2013/12/5

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AB - Tribochemical processes have profound consequences on tribological performance. In the present paper, the tribochemical mechanism of low friction state in the silica/phosphoric acid system is elucidated by reactive molecular dynamics (ReaxFF) simulations. The friction coefficient is found having strong positive correlation with the number of interfacial hydrogen bonds, which suggests that a weaker interfacial hydrogen bond network would favor a lower friction. The friction reduction mechanisms have been analyzed in two temperature regimes: For 300 ≤ T ≤ 600 K, no indication of tribochemical reaction is observed, and the friction coefficient decreases because of the accelerated molecular rotational and translational motion and the corresponding weakened hydrogen bond network. For 800 K ≤ T ≤ 1400 K, the occurrence of tribochemical reactions leads to a clustering and polymerization of the phosphoric acid molecules and generation of a considerable quantity of water molecules distributed mainly in the sliding interface which could act as lubricant, and a low friction state is reached with a friction coefficient of 0.02.

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