Details
| Original language | English |
|---|---|
| Pages (from-to) | 240-254 |
| Number of pages | 15 |
| Journal | Surfaces |
| Volume | 4 |
| Issue number | 3 |
| Publication status | Published - 24 Aug 2021 |
Abstract
Carbon-nitride nanosheets have attracted remarkable attention in recent years due to their outstanding physical properties. (Formula presented.) is one of the hotspot nanosheets which possesses excellent mechanical, electrical, and optical properties. In this study, the coupled thermo-mechanical properties of the single nanosheet (Formula presented.) are systematically investigated. Although temperature effects have a strong influence on the mechanical properties of (Formula presented.) monolayer, thermal effects were not fully analyzed for carbon-nitride nanosheet and still an open topic. To this end, the presented contribution aims to highlight this important aspect and investigate the temperature influence on the mechanical stress-strain response. By using molecular dynamics (MD) simulation, we have found out that the (Formula presented.) monolayer’s maximum strength decreases as the temperature increase from 300 K to 1100 K. In the current contribution, 5% to 15% volume fractions of (Formula presented.) /P3HT composite were employed to investigate the (Formula presented.) reinforcing ability. Significantly, the uniaxial tensile of (Formula presented.) composite reveals that (Formula presented.) (Formula presented.) can enhance the maximum strength of the composite to 121.80 MPa which is 23.51% higher than the pure (Formula presented.) matrix. Moreover, to better understand the enhanced mechanism, we proposed a cohesive model to investigate the interface strength between the (Formula presented.) nanosheet and P3HT matrix. This systematic study provides not only a sufficient method to understand the (Formula presented.) thermo-mechanical properties, but also the reinforce mechanism of the (Formula presented.) reinforced nanocomposite. Thus, this work provides a valuable method for the later investigation of the (Formula presented.) nanosheet.
Keywords
- CN monolayer, interface strength, mechanical properties, molecular dynamics, Thermomechanical analysis
ASJC Scopus subject areas
- Chemistry(all)
- Chemistry (miscellaneous)
- Materials Science(all)
- Materials Science (miscellaneous)
- Materials Science(all)
- Surfaces, Coatings and Films
- Physics and Astronomy(all)
- Surfaces and Interfaces
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In: Surfaces, Vol. 4, No. 3, 24.08.2021, p. 240-254.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Molecular Dynamics Modeling of Mechanical Properties of Polymer Nanocomposites Reinforced by C7N6 Nanosheet
AU - Zhang, Qinghua
AU - Mortazavi, Bohayra
AU - Aldakheel, Fadi
N1 - Funding Information: This research was funded by the German Research Foundation (DFG) within the collaborative research center (CRC 1153, Project ID 252662854) and Germany’s Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). Acknowledgments
PY - 2021/8/24
Y1 - 2021/8/24
N2 - Carbon-nitride nanosheets have attracted remarkable attention in recent years due to their outstanding physical properties. (Formula presented.) is one of the hotspot nanosheets which possesses excellent mechanical, electrical, and optical properties. In this study, the coupled thermo-mechanical properties of the single nanosheet (Formula presented.) are systematically investigated. Although temperature effects have a strong influence on the mechanical properties of (Formula presented.) monolayer, thermal effects were not fully analyzed for carbon-nitride nanosheet and still an open topic. To this end, the presented contribution aims to highlight this important aspect and investigate the temperature influence on the mechanical stress-strain response. By using molecular dynamics (MD) simulation, we have found out that the (Formula presented.) monolayer’s maximum strength decreases as the temperature increase from 300 K to 1100 K. In the current contribution, 5% to 15% volume fractions of (Formula presented.) /P3HT composite were employed to investigate the (Formula presented.) reinforcing ability. Significantly, the uniaxial tensile of (Formula presented.) composite reveals that (Formula presented.) (Formula presented.) can enhance the maximum strength of the composite to 121.80 MPa which is 23.51% higher than the pure (Formula presented.) matrix. Moreover, to better understand the enhanced mechanism, we proposed a cohesive model to investigate the interface strength between the (Formula presented.) nanosheet and P3HT matrix. This systematic study provides not only a sufficient method to understand the (Formula presented.) thermo-mechanical properties, but also the reinforce mechanism of the (Formula presented.) reinforced nanocomposite. Thus, this work provides a valuable method for the later investigation of the (Formula presented.) nanosheet.
AB - Carbon-nitride nanosheets have attracted remarkable attention in recent years due to their outstanding physical properties. (Formula presented.) is one of the hotspot nanosheets which possesses excellent mechanical, electrical, and optical properties. In this study, the coupled thermo-mechanical properties of the single nanosheet (Formula presented.) are systematically investigated. Although temperature effects have a strong influence on the mechanical properties of (Formula presented.) monolayer, thermal effects were not fully analyzed for carbon-nitride nanosheet and still an open topic. To this end, the presented contribution aims to highlight this important aspect and investigate the temperature influence on the mechanical stress-strain response. By using molecular dynamics (MD) simulation, we have found out that the (Formula presented.) monolayer’s maximum strength decreases as the temperature increase from 300 K to 1100 K. In the current contribution, 5% to 15% volume fractions of (Formula presented.) /P3HT composite were employed to investigate the (Formula presented.) reinforcing ability. Significantly, the uniaxial tensile of (Formula presented.) composite reveals that (Formula presented.) (Formula presented.) can enhance the maximum strength of the composite to 121.80 MPa which is 23.51% higher than the pure (Formula presented.) matrix. Moreover, to better understand the enhanced mechanism, we proposed a cohesive model to investigate the interface strength between the (Formula presented.) nanosheet and P3HT matrix. This systematic study provides not only a sufficient method to understand the (Formula presented.) thermo-mechanical properties, but also the reinforce mechanism of the (Formula presented.) reinforced nanocomposite. Thus, this work provides a valuable method for the later investigation of the (Formula presented.) nanosheet.
KW - CN monolayer
KW - interface strength
KW - mechanical properties
KW - molecular dynamics
KW - Thermomechanical analysis
UR - http://www.scopus.com/inward/record.url?scp=85120467515&partnerID=8YFLogxK
U2 - 10.3390/surfaces4030019
DO - 10.3390/surfaces4030019
M3 - Article
AN - SCOPUS:85120467515
VL - 4
SP - 240
EP - 254
JO - Surfaces
JF - Surfaces
IS - 3
ER -