Non-enthalpic enhancement of spatial distribution and orientation of CNTs and GNRs in polymer nanofibers

Interfacial characteristics of a carbon nanotube-polyimide nanocomposite by molecular dynamics simulation

“…The pullout simulations of CNT from PI matrix were carried out on each equilibrated structure by adapting the procedure developed previously by others [50,51]. We applied a force-controlled load (using forces ranging from 6.94 fN to 69.4 fN) at every time step to all CNT atoms during NVT (isochoric and isothermal) MD simulations at 300 K, where the boundary was set as periodic in the x and y directions, and no boundary was set in the z direction since the forcecontrolled load was applied along the z direction; the simulation box in the z direction was extended 24.5 nm to accommodate the pullout process.…”

“…Molecular dynamics (MD) simulations have been utilized to investigate CNT/polymer interactions, and are an effective approach because they can eludicate molecularlevel details that are challenging to do experimentally. In previous work [18][19][20], the interactions between CNTs and polymers with different CNT diameter, chirality, orientation, chain rigidity, chain length and functional groups were predicted with MD simulations [21][22][23]. MD simulations were also used to predict the degree of structural ordering within the polymer matrix, specifically the alignment of the chains parallel to the CNT axis, thus impacting the mechanical modulus of the material but not large scale ordering within the bulk [24].…”

Encapsulation of Nanoparticle Organic Hybrid Materials within Electrospun Hydrophobic Polymer/Ceramic Fibers for Enhanced CO2 Capture

“…Gas-assisted electrospinning (Figure 1) provides a highly tuneable platform to fabricate sub-micron fibers from solution by synergistically combining an electric field and high-speed air. [58][59][60][61][62] In this work, we report the development of micron-scale composite polyacrylonitrile(PAN)/ceramic/NIPEI electrospun fibers capable of demonstrating excellent water rejection, enhanced CO 2 capture capacity, and fast absorption kinetics. While there are examples in the literature [63][64][65][66][67][68][69][70] of electrospun fibers for CO 2 capture, including some using amine-based sorbents as the capture agent, our unique incorporation of hydrophobic ceramic materials for enhanced water rejection addresses both of these issues simultaneously via encapsulation of an effective amine-based sorbent material within highly hydrophobic electrospun polymer-ceramic hybrid fibers.…”