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water filling and electric field-induced enhancement in the mechanical property of carbon nanotubes

by:EcoPura     2020-03-22
Effects of water filling and electric field on mechanical properties of carbon nanotubes (CNTs)
Simulation of molecular dynamics.
The simulation results show that the filling of water and the addition of electric field can improve the elastic modulus of carbon nanotubes, but reduce the Poisson ratio of carbon nanotubes.
As for the behavior of flexion, the yield stress and the mean post-stress are significantly enhanced
Buckling stress of carbon nanotubes.
In particular, the enhancement of yield stress caused by water filling and electric field may even be higher than the enhancement of yield stress caused by solid filling.
In addition, the transition mechanism from Rod instability to Shell flexion has been shown to account for non-monotonous changes in yield stress, and the critical diameter can be tuned by filling water molecules and applying electric fields.
The results of this study provide a valuable approach for the optimal design and application of water-based nano-functional devices. filled CNTs.
The mechanical properties of water were studied by MD method.
Cnt filled under compression load.
The calculation model is described.
I\'m five armchairs. e. , (6, 6), (8, 8), (10, 10), (12, 12)and (16, 16)
Carbon nanotubes were selected as the carrier of water.
Bottom of water-
The filled cnt is fixed on a rigid substance and the tip is compressed by a spring.
The spring is gradually compressed to 0.
1 kWh/ps and its length changes are used to calculate the compression force applied.
In addition, in order to test the effect of loading rate, stress-
The strain curve with a small spring speed of 0.
05 u2009/ps is also extracted and presented online.
Consistent results justify the current loading rate.
The effective length of water without considering the boundary part-
The filled cnt is about 100 kbps.
The filling density of water inside Cnt is 1. 0u2009g/cm.
Description of mechanical properties of carbon nanotubes by reactive empirical bondsorder (REBO)potential.
Simulation of water molecules by TIP4P-
In the EW model, the key length and angle are constrained to the initial value of 0 by the SHAKE algorithm. 9572u2009Å and 104.
52 degrees respectively.
By Lennard-the atomic interaction between carbon atoms of carbon nanotubes and oxygen atoms of water molecules is calculatedJones (LJ)
Potential, the corresponding parameter is u2009 = u2009 3.
= u2009 0 28218 u2009 Å and will . . . . . . .
11831 u2009 = u2009 kcal/mol. The particle-particle-particle-
Calculate the length by grid method
The range of the polar water molecules interact with each other.
The deadlines for interaction between LJ and Cullen are 12 and 10, respectively.
Update the location and speed by standardizing the ensemble (NVT)
Integration time-step of 1 fs.
The temperature of the system is kept at room temperature (298u2009=u2009K)by the Nosé-
Hoover thermostat
In the current study, the effect of electric field on the mechanical properties of water
The filled cnt is also explored by applying an axial electric field along the cnt.
The electric field strength is 0.
5 v/kWh, equivalent to the average local electric field in the water condensed phase.
In addition, it can be found that this intensity is still high-
Strong electric fields in the laboratory.
Initially, a relaxing time for hollow and water
The filled cnt was 100 and 300 Kbps ps, respectively.
Subsequently, the spring is compressed by 1 kWh and the system is balanced to 100 ps.
To eliminate the effect of the initial structure and velocity, the following result is the average of six independent simulations in each case.
The MD simulation is completed by the LAMMPS package.
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