TY  - EJOU
AU  - Li, Dong 
AU  - Zheng, Yonggang 
AU  - Zhang, Hongwu 
AU  - Ye, Hongfei 

TI  - The Mechanical Property of 2D Materials and Potential Application in  Gas Separation
T2  - The International Conference on Computational \& Experimental Engineering and Sciences

PY  - 2023
VL  - 27
IS  - 2
SN  - 1933-2815

AB  - The family of 2D transition-metal oxides and dichalcogenides with 1H phase (1H-MX<sub>2</sub>) has sparked great 
interest from the perspective of basic physics and applied science. Interestingly, their performances could 
be further regulated and improved through strain engineering. Effective regulation is founded on a wellunderstood mechanical performance, however, the large number of 1H-MX<sub>2</sub> materials has not yet been 
revealed. Here, a general theoretical model is constructed based on the molecular mechanics, which 
provides an effective and rapid analytical algorithm for evaluating the mechanical properties of the entire 
family of 1H-MX<sub>2</sub>. The validity of the constructed model is verified by molecular dynamics simulations upon 
the scale effect on the mechanical behavior of 1H-MoS<sub>2</sub>. Notably, we report a library of the mechanical 
properties of 34 types of 1H-MX<sub>2</sub>. The relevant results agree with the existing experimental and theoretical 
results. The relationships between the molecular structures (bond lengths and bond angles) and mechanical 
properties are elucidated, which offers a feasible way to predict the mechanical properties of unreported 
1H-MX<sub>2</sub> materials. Moreover, based on the salt water-filled carbon nanotubes, a controllable 2D membrane 
is constructed for flow control and high-purity separation of multicomponent mixtures. The findings provide 
an essential theoretical basis for regulating the structures and properties of relevant materials based on 
atomic-scale strain engineering, which could facilitate the design and fabrication of 2D materials-based labon-chips, microfluidic chips, etc. The supports from NSFC (11972108, 12072061 and 12072062), LiaoNing 
Revitalization Talents Program (Grant No. XLYC1807193) and Fundamental Research Funds for the Central 
Universities are gratefully acknowledged.
KW  - 2D materials; mechanical property; controllable membrane; molecular mechanics; molecular dynamics  simulation

DO  - 10.32604/icces.2023.09714