Molecular dynamics simulations of the chemical modification of polystyrene through C xF y + beam deposition

Inkook Jang, Susan B. Sinnott

Research output: Contribution to journalArticle

34 Citations (Scopus)

Abstract

The chemical modification of polystyrene through the deposition of a beam of polyatomic fluorocarbon ions (C 3F 3 + and CF 3 +) at experimental fluences is studied using classical molecular dynamics simulations with many-body empirical potentials. To facilitate these simulations, a new C-H-F potential is developed on the basis of the second-generation reactive empirical bond-order potential for hydrocarbons developed by Brenner. Lennard-Jones potentials are used to model long-range van der Waals interactions. The incident energy of the ion beam is 50 eV/ion, and it is deposited normal to the surface. The simulations illustrate the important differences in the chemical interactions of these polyatomic ions with the polystyrene. The CF 3 + ions are predicted to be more effective at fluorinating the polystyrene than C 3F 5 + ions, and the dissociation of the C 3F 5 + ions produce long-lived precursors to fluorocarbon thin film nucleation.

Original languageEnglish (US)
Pages (from-to)18993-19001
Number of pages9
JournalJournal of Physical Chemistry B
Volume108
Issue number49
DOIs
StatePublished - Dec 9 2004

Fingerprint

Polystyrenes
Chemical modification
Molecular dynamics
polystyrene
Ions
molecular dynamics
Computer simulation
Fluorocarbons
ions
simulation
fluorocarbons
Lennard-Jones potential
Beam plasma interactions
Hydrocarbons
Ion beams
fluence
Nucleation
hydrocarbons
ion beams
interactions

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

@article{c01ae8ebf0924a37b515f83a201facd8,
title = "Molecular dynamics simulations of the chemical modification of polystyrene through C xF y + beam deposition",
abstract = "The chemical modification of polystyrene through the deposition of a beam of polyatomic fluorocarbon ions (C 3F 3 + and CF 3 +) at experimental fluences is studied using classical molecular dynamics simulations with many-body empirical potentials. To facilitate these simulations, a new C-H-F potential is developed on the basis of the second-generation reactive empirical bond-order potential for hydrocarbons developed by Brenner. Lennard-Jones potentials are used to model long-range van der Waals interactions. The incident energy of the ion beam is 50 eV/ion, and it is deposited normal to the surface. The simulations illustrate the important differences in the chemical interactions of these polyatomic ions with the polystyrene. The CF 3 + ions are predicted to be more effective at fluorinating the polystyrene than C 3F 5 + ions, and the dissociation of the C 3F 5 + ions produce long-lived precursors to fluorocarbon thin film nucleation.",
author = "Inkook Jang and Sinnott, {Susan B.}",
year = "2004",
month = "12",
day = "9",
doi = "10.1021/jp049283y",
language = "English (US)",
volume = "108",
pages = "18993--19001",
journal = "Journal of Physical Chemistry B Materials",
issn = "1520-6106",
publisher = "American Chemical Society",
number = "49",

}

Molecular dynamics simulations of the chemical modification of polystyrene through C xF y + beam deposition. / Jang, Inkook; Sinnott, Susan B.

In: Journal of Physical Chemistry B, Vol. 108, No. 49, 09.12.2004, p. 18993-19001.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Molecular dynamics simulations of the chemical modification of polystyrene through C xF y + beam deposition

AU - Jang, Inkook

AU - Sinnott, Susan B.

PY - 2004/12/9

Y1 - 2004/12/9

N2 - The chemical modification of polystyrene through the deposition of a beam of polyatomic fluorocarbon ions (C 3F 3 + and CF 3 +) at experimental fluences is studied using classical molecular dynamics simulations with many-body empirical potentials. To facilitate these simulations, a new C-H-F potential is developed on the basis of the second-generation reactive empirical bond-order potential for hydrocarbons developed by Brenner. Lennard-Jones potentials are used to model long-range van der Waals interactions. The incident energy of the ion beam is 50 eV/ion, and it is deposited normal to the surface. The simulations illustrate the important differences in the chemical interactions of these polyatomic ions with the polystyrene. The CF 3 + ions are predicted to be more effective at fluorinating the polystyrene than C 3F 5 + ions, and the dissociation of the C 3F 5 + ions produce long-lived precursors to fluorocarbon thin film nucleation.

AB - The chemical modification of polystyrene through the deposition of a beam of polyatomic fluorocarbon ions (C 3F 3 + and CF 3 +) at experimental fluences is studied using classical molecular dynamics simulations with many-body empirical potentials. To facilitate these simulations, a new C-H-F potential is developed on the basis of the second-generation reactive empirical bond-order potential for hydrocarbons developed by Brenner. Lennard-Jones potentials are used to model long-range van der Waals interactions. The incident energy of the ion beam is 50 eV/ion, and it is deposited normal to the surface. The simulations illustrate the important differences in the chemical interactions of these polyatomic ions with the polystyrene. The CF 3 + ions are predicted to be more effective at fluorinating the polystyrene than C 3F 5 + ions, and the dissociation of the C 3F 5 + ions produce long-lived precursors to fluorocarbon thin film nucleation.

UR - http://www.scopus.com/inward/record.url?scp=10844272287&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=10844272287&partnerID=8YFLogxK

U2 - 10.1021/jp049283y

DO - 10.1021/jp049283y

M3 - Article

AN - SCOPUS:10844272287

VL - 108

SP - 18993

EP - 19001

JO - Journal of Physical Chemistry B Materials

JF - Journal of Physical Chemistry B Materials

SN - 1520-6106

IS - 49

ER -