Aligned Carbon Nanotubes/Amorphous Porous Carbon Nanocomposite: A Molecular Simulation Study

Abstract

A nanocasting method in molecular dynamics (MD) simulation was developed to mimetically synthesize nanocomposites that contain aligned carbon nanotubes (CNTs) as fillers in an amorphous porous carbon (a-PC) matrix. Structural features of aligned CNTs/a-PC nanocomposites such as the crystallinity of the CNT and the matrix as well as the interfacial bond density between these two components can be controlled by the synthesis parameters, for instance, (i) the interaction strength between a template and carbon atoms, and (ii) the quench rate used in the mimetic nanocasting process. Our study shows that properties such as the Young’s modulus and buckling resistance of aligned CNTs/a-PC nanocomposites can be tuned via the mimetic synthesis process. These mimetic models allow us to quantify the relationship between the structure and properties of aligned CNTs/a-PC nanocomposites, and to identify the optimal synthesis parameters for desired structure and properties.

Carbon Nanotube Reinforced Strong Carbon Matrix Composites

“…For instance, a higher carbon source gas feed rate results in blockage of the voids and surface of the CNT preform in a short time by the initial PyC that inevitably impacts the following densification process. Several studies reported the epitaxial growth of PyC around CNTs that may help figure out the carbon deposition mechanism via the CVI technique. ,,,, Additionally, theoretical predictions on the structure evolution of CNT/C composites via the CVI technique under different processing conditions (including parameters mentioned above) are in high demand that could effectively guide experimental efforts. − …”

“…(g) Modulus variations while increasing the lateral CNT spacing of L CNT from 4 to 6 nm. Reproduced from ref . Copyright 2015 American Chemical Society.…”

“…To gain a direct knowledge on the structure−property relationship of CNT/C composite concerning fabrication conditions, Chae et al described a mimetic nanocasting method in a molecular dynamics (MD) simulation to fabricate an amorphous porous carbon (a-PC) composite reinforced with aligned CNTs. 109,203 In this quenched molecular dynamics (QMD) process, carbon atoms interact with a cylindrical template to form the CNTs first and then form the a-PC matrix in the region not occupied by the templates. By doing so, the effects of parameters such as the lateral CNT spacing of L CNT (e.g., the concentration of CNTs) as shown in Figure 9e, the quench rate of qr (e.g., thermal treatment conditions), and the template−carbon interaction strength, ε t (e.g., quality of CNTs) on the microstructure and properties of CNT/C composites can be demonstrated.…”

Packing morphology of wavy nanofiber arrays

“…sinusoidal or helical, [14][15][16][17][18][19] or neglected altogether. [20][21][22][23][24][25][26] This stems in part from the lack of an accessible theoretical framework that can be used to quantify the impact of waviness on the packing morphology of real NFs in three-dimensions. In this report, we use a simulation framework in conjunction with an existing continuous coordination number theoretical framework to evaluate the influence of NF waviness on the morphology of an exemplary NF system, carbon nanotube (CNT) arrays.…”

Tailor Made Conductivities of Polymer Matrix for Thermal Management: Design and Development of Three-Dimensional Carbonaceous Nanostructures

“…This indicates the increased volume of the different physical states at the interfaces of the matrix surrounded by functional nanomaterials. 54 The higher degree of thermal conductivities in the composite reinforced with 3D carbonaceous assemblies could be explained by the morphological rearrangement. The reconstruction results in highly plasticized amorphous regions in the resin matrix which has been manifested by the DMA and TMA experiments (Figure 4).…”