scholarly journals Understanding Covalent Grafting of Nanotubes onto Polymer Nanocomposites: Molecular Dynamics Simulation Study

Sensors ◽  
2021 ◽  
Vol 21 (8) ◽  
pp. 2621
Author(s):  
Seunghwa Yang
Keyword(s):  
Molecular Dynamics ◽  
Load Transfer ◽  
Cell Model ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Covalent Grafting ◽  
Modelling Strategies ◽  
Multi Walled Carbon Nanotubes ◽  
Walled Carbon Nanotubes ◽  
External Loads

Here, we systematically interrogate the effects of grafting single-walled (SWNT) and multi-walled carbon nanotubes (MWNT) to polymer matrices by using molecular dynamics (MD) simulations. We specifically investigate key material properties that include interfacial load transfer, alteration of nanotube properties, and dispersion of nanotubes in the polymer matrix. Simulations are conducted on a periodic unit cell model of the nanocomposite with a straight carbon nanotube and an amorphous polyethylene terephthalate (PET) matrix. For each type of nanotube, either 0%, 1.55%, or 3.1% of the carbon atoms in the outermost nanotubes are covalently grafted onto the carbon atoms of the PET matrix. Stress-strain curves and the elastic moduli of nanotubes and nanocomposites are determined based on the density of covalent grafting. Covalent grafting promotes two rivalling effects with respect to altering nanotube properties, and improvements in interfacial load transfer in the nanocomposites are clearly observed. The enhanced interface enables external loads applied to the nanocomposites to be efficiently transferred to the grafted nanotubes. Covalent functionalization of the nanotube surface with PET molecules can alter the solubility of nanotubes and improve dispersibility. Finally, we discuss the current limitations and challenges in using molecular modelling strategies to accurately predict properties on the nanotube and polymers systems studied here.

Molecular Dynamics Simulation on the Tension Deformation of Carbon Nanotubes

2011 ◽  
Vol 697-698 ◽  
pp. 487-490
Author(s):  
M.Y. Zhou ◽  
Yan Ling Tian ◽  
Z. Ren ◽  
H.Y. Zheng ◽  
R.B. Wei
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Single Walled Carbon Nanotubes ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Multi Walled Carbon Nanotubes ◽  
Walled Carbon Nanotubes ◽  
The Relationship

Molecular dynamics (MD) simulations were used to investigate the elastic properties of carbon nanotubes (CNTs). Displacements were loaded to CNTs on the tension deformation simulations. In order to better understand the relationship between Young’s modulus and the structure of the CNTs, different chiralities and diameters were involved. It is found that the Young’s modulus will be no more sensitive as in the single-walled carbon nanotubes (SWCNTs) with increasing walls. The tension deformation results also indicate that SWCNTs have better elastic property compared to multi-walled carbon nanotubes (MWCNTs).

Molecular Dynamics Simulation of a Pullout Test on a Carbon Nanotube in a Polymer Matrix

2014 ◽  
Vol 1700 ◽  
pp. 61-66
Author(s):  
Guttormur Arnar Ingvason ◽  
Virginie Rollin
Keyword(s):  
Molecular Dynamics ◽  
Polymer Matrix ◽  
Large Scale ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Atomistic Simulations ◽  
Polymer Molecules ◽  
Molecular Potential ◽  
Pull Out ◽  
Walled Carbon Nanotubes

ABSTRACTAdding single walled carbon nanotubes (SWCNT) to a polymer matrix can improve the delamination properties of the composite. Due to the complexity of polymer molecules and the curing process, few 3-D Molecular Dynamics (MD) simulations of a polymer-SWCNT composite have been run. Our model runs on the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), with a COMPASS (Condensed phase Optimized Molecular Potential for Atomistic Simulations Studies) potential. This potential includes non-bonded interactions, as well as bonds, angles and dihedrals to create a MD model for a SWCNT and EPON 862/DETDA (Diethyltoluenediamine) polymer matrix. Two simulations were performed in order to test the implementation of the COMPASS parameters. The first one was a tensile test on a SWCNT, leading to a Young’s modulus of 1.4 TPa at 300K. The second one was a pull-out test of a SWCNT from an originally uncured EPON 862/DETDA matrix.

Molecular Dynamics Simulation of Bi-Carboxyl Sidewall Functionalized Single-Wall Carbon Nanotubes in Water

2015 ◽  
Vol 1131 ◽  
pp. 106-109
Author(s):  
Shongpun Lokavee ◽  
Chatchawal Wongchoosuk ◽  
Teerakiat Kerdcharoen
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Single Wall Carbon Nanotubes ◽  
First Principles Calculations ◽  
Carboxylic Groups ◽  
Potential Applications ◽  
Walled Carbon Nanotubes ◽  
Defective Sites

Functionalized single-walled carbon nanotubes (f-SWNTs) have attracted great interest due to their enhancement of SWNT properties leading to an increase in potential applications beyond those of pristine SWNT. In this work, we have investigated the behavior of open-end (9,0) bi-carboxyl sidewall functionalized SWNTs in water using molecular dynamics (MD) technique within GROMACS software package based on the OPLS force fields with modified charges obtained from the first principles calculations. The model tubes including perfect and defective nanotubes covalently functionalized by bi-carboxylic groups on different sidewall surface orientation were fully optimized by B3LYP/6-31G(d,p). The simulations were performed at the constant volume and temperature in a rectangular box with periodic boundary conditions in which each system contains one model tube and ~1680 water molecules. The results form MD simulations showed that functionalization on the central carbon atom in the (C1,C ́1)SW-defective sites strongly affects on the dynamic behavior of CNT in water. Results showed that the hydrophilic behavior of the functionalized SWNT has been improved over the pristine and defective nanotubes.

A Study on the Uniaxial Tension of FCC Metals at Nano Level Using MD

2008 ◽  
Vol 32 ◽  
pp. 255-258
Author(s):  
Bohayra Mortazavi ◽  
Akbar Afaghi Khatibi
Keyword(s):  
Molecular Dynamics ◽  
Uniaxial Tension ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Face Centered Cubic ◽  
Engineering Strain ◽  
Fcc Metals ◽  
Engineering Stress ◽  
Nano Science ◽  
Face Centered

Molecular Dynamics (MD) are now having orthodox means for simulation of matter in nano-scale. It can be regarded as an accurate alternative for experimental work in nano-science. In this paper, Molecular Dynamics simulation of uniaxial tension of some face centered cubic (FCC) metals (namely Au, Ag, Cu and Ni) at nano-level have been carried out. Sutton-Chen potential functions and velocity Verlet formulation of Noise-Hoover dynamic as well as periodic boundary conditions were applied. MD simulations at different loading rates and temperatures were conducted, and it was concluded that by increasing the temperature, maximum engineering stress decreases while engineering strain at failure is increasing. On the other hand, by increasing the loading rate both maximum engineering stress and strain at failure are increasing.

scholarly journals A NOVEL DESIGN OF PERISTALTIC CARBON NANO PUMP AND AN ANALYSIS OF HELIUM FLOW

2021 ◽  
Vol 55 (6) ◽  
Author(s):  
M. Gokhan Günay ◽  
Ubade Kemerli
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Pump Design ◽  
Helium Atoms ◽  
Multi Walled Carbon Nanotubes ◽  
Temperature And Pressure ◽  
Dynamics Simulations ◽  
Walled Carbon Nanotubes ◽  
Novel Design ◽  
Main Carbon

A novel nano-scale pump that can transport atoms or small molecules with a peristaltic motion is designed. It is proven by molecular-dynamics simulations that the introduced nano-pump design works properly. The designed nano-pump consists of one main carbon nanotube named the flow tube and two rotors where multi-walled carbon nanotubes are attached. The pumping of helium atoms by the designed peristaltic carbon nano-pump is investigated by molecular-dynamics simulations. For varying rotor speeds and blade counts, time-averaged velocity, temperature, and pressure results of pumped helium atoms are calculated, and relationships between them are modeled as polynomial surfaces. The results showed that rotor frequency increases the velocity of helium linearly and the temperature and pressure of helium non-linearly. Furthermore, the blade count of the proposed mechanism does not substantially affect the velocity as per the previous studies in the literature.

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