Next Article in Journal
Durable Modification of Wood by Benzoylation—Proof of Covalent Bonding by Solution State NMR and DOSY NMR Quick-Test
Next Article in Special Issue
Interactions between Sterically Stabilized Nanoparticles: The Effects of Brush Bidispersity and Chain Stiffness
Previous Article in Journal
In-Situ Synthesis of TiO2@GO Nanosheets for Polymers Degradation in a Natural Environment
Previous Article in Special Issue
Multiscale Modeling of Epoxy-Based Nanocomposites Reinforced with Functionalized and Non-Functionalized Graphene Nanoplatelets
Article

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

Department of Mechanical Engineering—Engineering Mechanics, Michigan Technological University, Houghton, MI 49931, USA
*
Author to whom correspondence should be addressed.
Academic Editors: Argyrios Karatrantos and Martin Kröger
Polymers 2021, 13(13), 2162; https://doi.org/10.3390/polym13132162
Received: 4 June 2021 / Revised: 26 June 2021 / Accepted: 28 June 2021 / Published: 30 June 2021
(This article belongs to the Special Issue Modeling and Simulation of Polymer Nanocomposites)
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. View Full-Text
Keywords: surface tension; computational simulation; resin selection; processability surface tension; computational simulation; resin selection; processability
Show Figures

Graphical abstract

MDPI and ACS Style

Bamane, S.S.; Gaikwad, P.S.; Radue, M.S.; Gowtham, S.; Odegard, G.M. Wetting Simulations of High-Performance Polymer Resins on Carbon Surfaces as a Function of Temperature Using Molecular Dynamics. Polymers 2021, 13, 2162. https://doi.org/10.3390/polym13132162

AMA Style

Bamane SS, Gaikwad PS, Radue MS, Gowtham S, Odegard GM. Wetting Simulations of High-Performance Polymer Resins on Carbon Surfaces as a Function of Temperature Using Molecular Dynamics. Polymers. 2021; 13(13):2162. https://doi.org/10.3390/polym13132162

Chicago/Turabian Style

Bamane, Swapnil S., Prashik S. Gaikwad, Matthew S. Radue, S. Gowtham, and Gregory M. Odegard. 2021. "Wetting Simulations of High-Performance Polymer Resins on Carbon Surfaces as a Function of Temperature Using Molecular Dynamics" Polymers 13, no. 13: 2162. https://doi.org/10.3390/polym13132162

Find Other Styles
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop