Wetting Simulations of High-Performance Polymer Resins on Carbon Surfaces as a Function of Temperature Using Molecular Dynamics

Abstract

Resin/reinforcement wetting is a key parameter in the manufacturing of carbon nanotube (CNT)-based composite materials. Determining the contact angle between combinations of liquid resin and reinforcement surfaces is a common method for quantifying wettability. As experimental measurement of contact angle can be difficult when screening multiple high-performance resins with CNT materials such as CNT bundles or yarns, computational approaches are necessary to facilitate CNT composite material design. A molecular dynamics simulation method is developed to predict the contact angle of high-performance polymer resins on CNT surfaces dominated by aromatic carbon, aliphatic carbon, or a mixture thereof (amorphous carbon). Several resin systems are simulated and compared. The results indicate that the monomer chain length, chemical groups on the monomer, and simulation temperature have a significant impact on the predicted contact angle values on the CNT surface. Difunctional epoxy and cyanate ester resins show the overall highest levels of wettability, regardless of the aromatic/aliphatic nature of the CNT material surface. Tetrafunctional epoxy demonstrates excellent wettability on aliphatic-dominated surfaces at elevated temperatures. Bismaleimide and benzoxazine resins show intermediate levels of wetting, while typical molecular weights of polyether ether ketone demonstrate poor wetting on the CNT surfaces.

Force field parameterization and molecular dynamics simulation of epoxy resin interaction with boron nitride nanotube surfaces

“…A pseudo two-dimensional setup for contact angle simulations with MD (Figure 3) have been shown to be efficient and accurate [17,18,24]. Bamane et al [26] predicted the contact angle values of several high-performance polymers on aromatic carbon surfaces as a function of temperature. A similar approach was used herein to predict contact angles for the epoxy resins on flat BNNT surfaces.…”

“…Similar to Bamane et. al [26], the wetting simulation procedure consisted of two steps, namely, the monomer droplet formation and the monomer-surface contact simulations. Figure 4 shows the graphical representation of a MD framework of wetting simulations.…”

“…al. [26] used MD to study the wettability of high-performance polymer systems on aromatic carbon surfaces to determine relative levels of processibility of carbon nanotube composites. Thus far, wetting properties of polymer resin systems on BNNT surfaces have not been computationally studied.…”

A Molecular Dynamics Study of Cyanate Ester Monomer Melt Properties

“…Atomistic MD simulations of polycyanurate monomer melt properties have primarily focused on wettability [ 6 ] and energetic rotational barriers [ 5 , 7 ] to understand structure–property relationships. Ghiassi.…”

“…Another recent work, by Harvey., examined propyl-bridged di(cyanate ester) monomers, and semiempirical models indicated bulky groups ortho to the bridge connection on the phenyl rings inhibit molecular motion in the melt, thereby increasing T m [ 7 ]. While polymers and composites based on cyanate esters have expanded to a plethora of applications, little systematic work has been carried out to examine property prediction of these thermosetting monomers [ 6 ].…”