Modification of carbon nanotube-polystyrene matrix composites through polyatomic-ion beam deposition: Predictions from molecular dynamics simulations

Classical molecular dynamics simulations are used to study polyatomic-ion beam deposition on pristine polystyrene (PS) substrates and carbon nanotube-PS matrix composite substrates. The ion beam consists of 20 C₃F₅⁺ ions and the forces are calculated with a many-body, reactive empirical bond-order potential for hydrocarbons and fluorocarbons. The simulations predict that the ion beam deposition process will lead to covalent bond formation between the nanotube and the PS matrix. In addition, the responses of the composites to the ion-beam deposition are significantly different from the response of the pristine PS substrate. The simulations detail the atomic-scale mechanisms that are responsible for these differences.