Tribochemical mechanism of amorphous silica asperities in aqueous environment: 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

23 Citations (Scopus)

Abstract

Reactive molecular dynamics (ReaxFF) simulations are used to explore the atomic-level tribochemical mechanism of amorphous silica (a-SiO2) in a nanoscale, single-asperity contact in an aqueous environment. These sliding simulations are performed in both a phosphoric acid solution and in pure water under different normal pressures. The results show that tribochemical processes have profound consequences on tribological performance. Water molecules could help avoid direct adhesive interaction between a-SiO2 surfaces in pure water under low normal load. However, formation and rupture of interfacial siloxane bonds are obviously observed under higher normal load. In phosphoric acid solution, polymerization of phosphoric acid molecules occurs, yielding oligomers under lower load, and tribochemical reactions between the molecules and the sliding surfaces could enhance wear under higher load. The bridging oxygen atoms in silica play an important role in the formation of interfacial covalent bonds, and hydrogen is found to have a weakening effect on these bonds, resulting in the rupture during shear-related loading. This work sheds light on tribochemical reactions as a mechanism for lubrication and wear in water-based or other tribological systems.

Original languageEnglish (US)
Pages (from-to)1429-1436
Number of pages8
JournalLangmuir
Volume31
Issue number4
DOIs
StatePublished - Feb 3 2015

Fingerprint

Silicon Dioxide
Molecular dynamics
phosphoric acid
Phosphoric acid
Silica
molecular dynamics
silicon dioxide
Water
water
Molecules
sliding
Wear of materials
Siloxanes
molecules
Covalent bonds
siloxanes
covalent bonds
lubrication
oligomers
Oligomers

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Spectroscopy
  • Electrochemistry

Cite this

Yue, Da Chuan ; Ma, Tian Bao ; Hu, Yuan Zhong ; Yeon, Jejoon ; Van Duin, Adri C.T. ; Wang, Hui ; Luo, Jianbin. / Tribochemical mechanism of amorphous silica asperities in aqueous environment : A reactive molecular dynamics study. In: Langmuir. 2015 ; Vol. 31, No. 4. pp. 1429-1436.
@article{4644b273173b44bf9f5feadfd704ef36,
title = "Tribochemical mechanism of amorphous silica asperities in aqueous environment: A reactive molecular dynamics study",
abstract = "Reactive molecular dynamics (ReaxFF) simulations are used to explore the atomic-level tribochemical mechanism of amorphous silica (a-SiO2) in a nanoscale, single-asperity contact in an aqueous environment. These sliding simulations are performed in both a phosphoric acid solution and in pure water under different normal pressures. The results show that tribochemical processes have profound consequences on tribological performance. Water molecules could help avoid direct adhesive interaction between a-SiO2 surfaces in pure water under low normal load. However, formation and rupture of interfacial siloxane bonds are obviously observed under higher normal load. In phosphoric acid solution, polymerization of phosphoric acid molecules occurs, yielding oligomers under lower load, and tribochemical reactions between the molecules and the sliding surfaces could enhance wear under higher load. The bridging oxygen atoms in silica play an important role in the formation of interfacial covalent bonds, and hydrogen is found to have a weakening effect on these bonds, resulting in the rupture during shear-related loading. This work sheds light on tribochemical reactions as a mechanism for lubrication and wear in water-based or other tribological systems.",
author = "Yue, {Da Chuan} and Ma, {Tian Bao} and Hu, {Yuan Zhong} and Jejoon Yeon and {Van Duin}, {Adri C.T.} and Hui Wang and Jianbin Luo",
year = "2015",
month = "2",
day = "3",
doi = "10.1021/la5042663",
language = "English (US)",
volume = "31",
pages = "1429--1436",
journal = "Langmuir",
issn = "0743-7463",
publisher = "American Chemical Society",
number = "4",

}

Tribochemical mechanism of amorphous silica asperities in aqueous environment : 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: Langmuir, Vol. 31, No. 4, 03.02.2015, p. 1429-1436.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Tribochemical mechanism of amorphous silica asperities in aqueous environment

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 - 2015/2/3

Y1 - 2015/2/3

N2 - Reactive molecular dynamics (ReaxFF) simulations are used to explore the atomic-level tribochemical mechanism of amorphous silica (a-SiO2) in a nanoscale, single-asperity contact in an aqueous environment. These sliding simulations are performed in both a phosphoric acid solution and in pure water under different normal pressures. The results show that tribochemical processes have profound consequences on tribological performance. Water molecules could help avoid direct adhesive interaction between a-SiO2 surfaces in pure water under low normal load. However, formation and rupture of interfacial siloxane bonds are obviously observed under higher normal load. In phosphoric acid solution, polymerization of phosphoric acid molecules occurs, yielding oligomers under lower load, and tribochemical reactions between the molecules and the sliding surfaces could enhance wear under higher load. The bridging oxygen atoms in silica play an important role in the formation of interfacial covalent bonds, and hydrogen is found to have a weakening effect on these bonds, resulting in the rupture during shear-related loading. This work sheds light on tribochemical reactions as a mechanism for lubrication and wear in water-based or other tribological systems.

AB - Reactive molecular dynamics (ReaxFF) simulations are used to explore the atomic-level tribochemical mechanism of amorphous silica (a-SiO2) in a nanoscale, single-asperity contact in an aqueous environment. These sliding simulations are performed in both a phosphoric acid solution and in pure water under different normal pressures. The results show that tribochemical processes have profound consequences on tribological performance. Water molecules could help avoid direct adhesive interaction between a-SiO2 surfaces in pure water under low normal load. However, formation and rupture of interfacial siloxane bonds are obviously observed under higher normal load. In phosphoric acid solution, polymerization of phosphoric acid molecules occurs, yielding oligomers under lower load, and tribochemical reactions between the molecules and the sliding surfaces could enhance wear under higher load. The bridging oxygen atoms in silica play an important role in the formation of interfacial covalent bonds, and hydrogen is found to have a weakening effect on these bonds, resulting in the rupture during shear-related loading. This work sheds light on tribochemical reactions as a mechanism for lubrication and wear in water-based or other tribological systems.

UR - http://www.scopus.com/inward/record.url?scp=84922126565&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84922126565&partnerID=8YFLogxK

U2 - 10.1021/la5042663

DO - 10.1021/la5042663

M3 - Article

C2 - 25560777

AN - SCOPUS:84922126565

VL - 31

SP - 1429

EP - 1436

JO - Langmuir

JF - Langmuir

SN - 0743-7463

IS - 4

ER -