Exploring the thermal and mechanical properties of PAI-Graphene monolayers and nanotubes: Insights from molecular dynamics simulations

被引：2
作者：
Alves, Rodrigo A. F. [1 ,2 ]
Giozza, William F. [3 ]
Ribeiro Jr, Luiz A. [1 ,2 ]
Pereira Jr, Marcelo L. [3 ]
机构：
[1] Univ Brasilia, Inst Phys, BR-70910900 Brasilia, Brazil
[2] Univ Brasilia, Inst Phys, Computat Mat Lab, LCCMat, BR-70910900 Brasilia, Brazil
[3] Univ Brasilia, Coll Technol, Dept Elect Engn, BR-70910900 Brasilia, Brazil
来源：
MATERIALS TODAY COMMUNICATIONS | 2024年 / 40卷
关键词：
2D carbon allotropes; PAI-Graphene; Monolayer; Nanotube; Mechanical properties; Thermal properties; CARBON; ALLOTROPE;
D O I：
10.1016/j.mtcomm.2024.109591
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Two-dimensional (2D) materials are widely applicable in emerging technologies, with graphene remaining a focal point of interest. Among the computationally designed 2D carbon allotropes is PAI-Graphene (PAIG), formed through the lateral polymerization of molecules containing 5- and 6 -membered rings, specifically Polimerized as-Indacene. This study employs reactive molecular dynamics simulations to explore the thermal and mechanical properties of PAI-G monolayers and nanotubes using the AIREBO-M potential. The results reveal that the melting point of PAI-G is 3200 K, significantly lower than that of graphene. Anisotropic behavior in elastic properties is observed in PAI-G monolayers, with similar trends seen in nanotubes of varying chiralities. The Young's modulus values for these systems range between 650 and 900 GPa. Furthermore, the analysis of nanotubes across different diameters unveils a correlation between diameter and elastic constants. A Machine Learning Interatomic Potential (MLIP) was trained to confirm the appropriateness of the standard parameterized AIREBO-M potential for describing the thermomechanical behavior of PAI-G.
引用
收藏
页数：10
相关论文
共 50 条
[21]   Investigation of mechanical properties and structural integrity of graphene aerogels via molecular dynamics simulations [J].
Zheng, Bowen ;
Liu, Chen ;
Li, Zhou ;
Carraro, Carlo ;
Maboudian, Roya ;
Senesky, Debbie G. ;
Gu, Grace X. X. .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 25 (33) :21897-21907
[22]   Molecular dynamics study on the thermal conductivity and mechanical properties of boron doped graphene [J].
Mortazavi, Bohayra ;
Ahzi, Said .
SOLID STATE COMMUNICATIONS, 2012, 152 (15) :1503-1507
[23]   Molecular dynamics simulations of silica aerogel nanocomposites reinforced by glass fibers, graphene sheets and carbon nanotubes: A comparison study on mechanical properties [J].
Patil, Sandeep P. ;
Shendye, Parag ;
Markert, Bernd .
COMPOSITES PART B-ENGINEERING, 2020, 190 (190)
[24]   Predicting mechanical properties of CO2 hydrates: machine learning insights from molecular dynamics simulations [J].
Zhang, Yu ;
Song, Zixuan ;
Lin, Yanwen ;
Shi, Qiao ;
Hao, Yongchao ;
Fu, Yuequn ;
Wu, Jianyang ;
Zhang, Zhisen .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2024, 36 (01)
[25]   Mechanical properties of C3N-BN hybrid nanosheets: Insights from molecular dynamics simulations [J].
Sadeghzadeh, Sadegh ;
Badrinezhad, Lida ;
Eshkalak, Kasra Einalipour .
DIAMOND AND RELATED MATERIALS, 2024, 147
[26]   Mechanical characterization of nanoindented graphene via molecular dynamics simulations [J].
Te-Hua Fang ;
Tong Hong Wang ;
Jhih-Chin Yang ;
Yu-Jen Hsiao .
Nanoscale Research Letters, 6
[27]   Adhesion between two carbon nanotubes: Insights from molecular dynamics simulations and continuum mechanics [J].
Yuan, Xuebo ;
Wang, Youshan ;
Zhu, Bin .
INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 2018, 138 :323-336
[28]   Molecular dynamics simulations of the mechanical properties of two new types of graphyne nanotubes: α-graphyne and α2-graphyne nanotubes [J].
Pourmirzaagha, Hamoon ;
Sendi, Alireza Yekrangi ;
Rouhi, Saeed .
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2020, 119
[29]   Interfacial effects of nitrogen-doped carbon nanotubes on mechanical and thermal properties of nanocomposites: A molecular dynamics study [J].
Choi, Hoi Kil ;
Jung, Hana ;
Oh, Yuna ;
Hong, Hyunkee ;
Yu, Jaesang ;
Shin, Eui Sup .
COMPOSITES PART B-ENGINEERING, 2019, 167 :615-620
[30]   Nano-engineering of the mechanical properties of tobermorite 14 Å with graphene via molecular dynamics simulations [J].
Al-Muhit, B. ;
Sanchez, F. .
CONSTRUCTION AND BUILDING MATERIALS, 2020, 233
12345