scholarly journals Exploring the pore charge dependence of K+ and Cl− permeation across a graphene monolayer: a molecular dynamics study

RSC Advances ◽  
2019 ◽  
Vol 9 (35) ◽  
pp. 20402-20414 ◽  
Author(s):  
Carlo Guardiani ◽  
William A. T. Gibby ◽  
Miraslau L. Barabash ◽  
Dmitry G. Luchinsky ◽  
Peter V. E. McClintock
Keyword(s):  
Molecular Dynamics ◽  
Graphene Monolayer ◽  
Charge Dependence

Increase of graphene pore charge determines decrease of PMF barrier that turns into well: current increases, reaches plateau and declines.

scholarly journals Nanopore creation in MoS2 and graphene monolayers by nanoparticles impact: a reactive molecular dynamics study

2021 ◽  
Vol 127 (7) ◽  
Author(s):  
Hamidreza Noori ◽  
Bohayra Mortazavi ◽  
Leila Keshtkari ◽  
Xiaoying Zhuang ◽  
Timon Rabczuk
Keyword(s):  
Molecular Dynamics ◽  
Impact Loading ◽  
Impact Resistance ◽  
Time History ◽  
Single Layer ◽  
Resistance Force ◽  
Graphene Monolayer ◽  
Reactive Molecular Dynamics ◽  
Dynamics Simulations ◽  
The Impact

AbstractIn this work, extensive reactive molecular dynamics simulations are conducted to analyze the nanopore creation by nanoparticles impact over single-layer molybdenum disulfide (MoS2) with 1T and 2H phases. We also compare the results with graphene monolayer. In our simulations, nanosheets are exposed to a spherical rigid carbon projectile with high initial velocities ranging from 2 to 23 km/s. Results for three different structures are compared to examine the most critical factors in the perforation and resistance force during the impact. To analyze the perforation and impact resistance, kinetic energy and displacement time history of the projectile as well as perforation resistance force of the projectile are investigated. Interestingly, although the elasticity module and tensile strength of the graphene are by almost five times higher than those of MoS2, the results demonstrate that 1T and 2H-MoS2 phases are more resistive to the impact loading and perforation than graphene. For the MoS2nanosheets, we realize that the 2H phase is more resistant to impact loading than the 1T counterpart. Our reactive molecular dynamics results highlight that in addition to the strength and toughness, atomic structure is another crucial factor that can contribute substantially to impact resistance of 2D materials. The obtained results can be useful to guide the experimental setups for the nanopore creation in MoS2or other 2D lattices.

scholarly journals Molecular dynamics study of ripples in graphene monolayer on silicon surface

2015 ◽  
Vol 64 (1) ◽  
pp. 016804
Author(s):  
Qin Ye-Hong ◽  
Tang Chao ◽  
Zhang Chun-Xiao ◽  
Meng Li-Jun ◽  
Zhong Jian-Xin
Keyword(s):  
Molecular Dynamics ◽  
Silicon Surface ◽  
Graphene Monolayer

Crack propagation in graphene monolayer under tear loading

2019 ◽  
Vol 21 (5) ◽  
pp. 2659-2664
Author(s):  
Shijia Ye ◽  
Yang Cai ◽  
Xiaoyi Liu ◽  
Xiaohu Yao ◽  
Sheng-Nian Luo
Keyword(s):  
Molecular Dynamics ◽  
Crack Propagation ◽  
Analytical Model ◽  
Md Simulations ◽  
Graphene Monolayer

Crack propagation in graphene monolayer under tear loading is investigated via an energy-based analytical model and molecular dynamics (MD) simulations.

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