Insight into acetylene plasma deposition using molecular dynamics simulations. Issue 1 (4th October 2021)

• Record Type: Journal Article
• Authors: Brault, Pascal; Ji, Marisol; Sciacqua, Dario; Poncin‐Epaillard, Fabienne; Berndt, Johannes; Kovacevic, Eva
• Is Part Of: Plasma processes and polymers. Volume 19:Issue 1(2022)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2021-10-04
• Subjects: molecular dynamics -- plasma deposition -- plasma polymer -- polymer film; Plasma polymerization -- Periodicals; Plasma-enhanced chemical vapor deposition -- Periodicals; Plasma chemistry -- Periodicals
• DOI: 10.1002/ppap.202100103
• Languages: English
• ISSNs: 1612-8850

Abstract

Abstract: Molecular dynamics simulations are carried out for studying the growth and properties of polymers from pure acetylene plasma. A mixture of H, C2 H, and C2 H2 is the initial composition used for running the molecular dynamics simulations. The resulting films are characterized by determining the bond order, [H]/[C] ratio, and simulated infrared spectrum. The latter is qualitatively compared with three different experiments: IR peak identification and positions are recovered. Abstract : Reactive molecular dynamics simulations are able to describe plasma polymer deposition and the resulting film structure. Simulation of the resulting IR spectrum enables comparison with corresponding experiments