Atomistic simulation of surface functionalization on the interfacial properties of graphene-polymer nanocomposites

Abstract

Enhanced dielectric properties of BaTiO3/poly(vinylidene fluoride) nanocomposites for energy storage applications J. Appl. Phys. 113, 034105 (2013); 10.1063/1.4776740The importance of bendability in the percolation behavior of carbon nanotube and graphene-polymer composites

The effect of defects on the interfacial mechanical properties of graphene/epoxy composites

“…The pullout force increased in the rst stage, then oscillated around a stable value in the second stage, and nally decreased in the third stage, which also had the same trend with previous studies. 23,37 The length of the rst and the third stage was about 1.0 nm, which was close to the cutoff distance of vdW interaction. The pull-out energy E pullout for the two separation ways increased gradually as the Gr was pulled out from the epoxy matrix.…”

Enhanced interfacial thermal transport across graphene–polymer interfaces by grafting polymer chains

“…NEMD simulations of ITC across graphene-PE interfaces were conducted using LAMMPS package [23]. An ab initio force field, polymer consistent force field (PCFF) [24] was chosen to describe all the interatomic interactions of nanocomposite model [22,[25][26][27][28]. All nanocomposite models were firstly relaxed in iso-thermal-isobaric (NPT) ensemble at temperature T = 300 K and pressure P = 1 atm for 1 ns.…”

Microstructure of room temperature ionic liquids at stepped graphite electrodes

“…Therefore, a great deal of effort is required to continue the study of the EDL microstructure and transport phenomena at more realistic surface (e.g., multistepped structure and irregular defect edge) in the future. In addition, there may be some functional groups decorated on the edge defect (e.g., hydroxyl, aldehyde, and carboxyl) of carbon electrode generated by different synthesis methods. The role of these functional groups in ILs adsorption is still waiting for exploration.…”