Abstract
Motivated by recent advances in self-healing cement and epoxy polymer composites, we present a combined ab initio molecular dynamics and sum frequency generation (SFG) vibrational spectroscopy study of a calcium-silicate-hydrate/polymer interface. On stable, low-defect surfaces, the polymer only weakly adheres through coordination and hydrogen bonding interactions and can be easily mobilized toward defected surfaces. Conversely, on fractured surfaces, the polymer strongly anchors through ionic Ca-O bonds resulting from the deprotonation of polymer hydroxyl groups. In addition, polymer S-S groups are turned away from the cement-polymer interface, allowing for the self-healing function within the polymer. The overall elasticity and healing properties of these composites stem from a flexible hydrogen bonding network that can readily adapt to surface morphology. The theoretical vibrational signals associated with the proposed cement-polymer interfacial chemistry were confirmed experimentally by SFG vibrational spectroscopy.
| Original language | English |
|---|---|
| Pages (from-to) | 3011-3019 |
| Number of pages | 9 |
| Journal | ACS Applied Materials and Interfaces |
| Volume | 10 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - Jan 24 2018 |
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Keywords
- ab initio molecular simulations
- C-S-H model
- geothermal
- self-healing cement
- SFG
- well-bore cement
ASJC Scopus subject areas
- Materials Science(all)
Cite this
Atomic Origins of the Self-Healing Function in Cement-Polymer Composites. / Nguyen, Manh Thuong; Wang, Zheming; Rod, Kenton A.; Childers, M. Ian; Fernandez, Carlos; Koech, Phillip K.; Bennett, Wendy D.; Rousseau, Roger; Glezakou, Vassiliki Alexandra.
In: ACS Applied Materials and Interfaces, Vol. 10, No. 3, 24.01.2018, p. 3011-3019.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Atomic Origins of the Self-Healing Function in Cement-Polymer Composites
AU - Nguyen, Manh Thuong
AU - Wang, Zheming
AU - Rod, Kenton A.
AU - Childers, M. Ian
AU - Fernandez, Carlos
AU - Koech, Phillip K.
AU - Bennett, Wendy D.
AU - Rousseau, Roger
AU - Glezakou, Vassiliki Alexandra
PY - 2018/1/24
Y1 - 2018/1/24
N2 - Motivated by recent advances in self-healing cement and epoxy polymer composites, we present a combined ab initio molecular dynamics and sum frequency generation (SFG) vibrational spectroscopy study of a calcium-silicate-hydrate/polymer interface. On stable, low-defect surfaces, the polymer only weakly adheres through coordination and hydrogen bonding interactions and can be easily mobilized toward defected surfaces. Conversely, on fractured surfaces, the polymer strongly anchors through ionic Ca-O bonds resulting from the deprotonation of polymer hydroxyl groups. In addition, polymer S-S groups are turned away from the cement-polymer interface, allowing for the self-healing function within the polymer. The overall elasticity and healing properties of these composites stem from a flexible hydrogen bonding network that can readily adapt to surface morphology. The theoretical vibrational signals associated with the proposed cement-polymer interfacial chemistry were confirmed experimentally by SFG vibrational spectroscopy.
AB - Motivated by recent advances in self-healing cement and epoxy polymer composites, we present a combined ab initio molecular dynamics and sum frequency generation (SFG) vibrational spectroscopy study of a calcium-silicate-hydrate/polymer interface. On stable, low-defect surfaces, the polymer only weakly adheres through coordination and hydrogen bonding interactions and can be easily mobilized toward defected surfaces. Conversely, on fractured surfaces, the polymer strongly anchors through ionic Ca-O bonds resulting from the deprotonation of polymer hydroxyl groups. In addition, polymer S-S groups are turned away from the cement-polymer interface, allowing for the self-healing function within the polymer. The overall elasticity and healing properties of these composites stem from a flexible hydrogen bonding network that can readily adapt to surface morphology. The theoretical vibrational signals associated with the proposed cement-polymer interfacial chemistry were confirmed experimentally by SFG vibrational spectroscopy.
KW - ab initio molecular simulations
KW - C-S-H model
KW - geothermal
KW - self-healing cement
KW - SFG
KW - well-bore cement
UR - http://www.scopus.com/inward/record.url?scp=85041125061&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85041125061&partnerID=8YFLogxK
U2 - 10.1021/acsami.7b13309
DO - 10.1021/acsami.7b13309
M3 - Article
AN - SCOPUS:85041125061
VL - 10
SP - 3011
EP - 3019
JO - ACS applied materials & interfaces
JF - ACS applied materials & interfaces
SN - 1944-8244
IS - 3
ER -