Modification of poly(methyl methacrylate) by keV Ar deposition

Su, Ya Ting; Shan, Tzu Ray; Sinnott, Susan B.

doi:10.1016/j.nimb.2009.06.008

Cited by 9 publications

(5 citation statements)

References 41 publications

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“…It is ideally suited due to its ability to capture bond dissociation and new bond formation by dynamically evaluating the bonding of atomic pairs depending on the immediate environment 14, 15. The second‐generation REBO potential for hydrocarbons and fluorocarbons has been successfully applied to the study of the mechanical properties of graphene,16 tribology,17, 18 and the ion‐beam modification of polymers 15, 19–22. The simulations considered the deposition of argon and atomic oxygen, which were chosen to represent prototypical non‐reactive and reactive incident species, respectfully.…”

Section: Introductionmentioning

confidence: 99%

Hyperthermal Atomic Oxygen and Argon Modification of Polymer Surfaces Investigated by Molecular Dynamics Simulations

Kemper

Sinnott

2012

Plasma Processes & Polymers

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The deposition of reactive and unreactive particles on polymer surfaces at hyperthermal incident energies is investigated using classical molecular dynamics simulations. The forces are calculated with the second‐generation reactive empirical bond‐order potential with modified parameters for C,H,O interactions. Three prototypical polymers, polyethylene (PE), polypropylene (PP) and polystyrene (PS), are modified by atomic oxygen and argon that are deposited with kinetic energies of 25, 50 and 100 eV. The non‐reactive argon is predicted to primarily break carbon–carbon bonds and remove hydrogen as a secondary process, while the reactive oxygen is more efficient at removing hydrogen during new bond formation with the polymer. The PE and PP are found to have similar responses to hyperthermal argon and oxygen deposition, while PS is found to be the most susceptible to oxygen modification.

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Section: Introductionmentioning

confidence: 99%

Hyperthermal Atomic Oxygen and Argon Modification of Polymer Surfaces Investigated by Molecular Dynamics Simulations

Kemper

Sinnott

2012

Plasma Processes & Polymers

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“…A slower sputtering rate was expected for C 60 + sputtering PMMA/silica at À120 C because of a decrease in the amount of depolymerization and a reduction in the mobility of PMMA [1,39]. Several studies also reported that the scission of side-chains dominated at low temperature [39,40,53]. Fig.…”

Section: Resultsmentioning

confidence: 99%

Effects of the temperature and beam parameters on depth profiles in X-ray photoelectron spectrometry and secondary ion mass spectrometry under C60+–Ar+ cosputtering

Liao

Tsai

Kao

et al. 2014

Analytica Chimica Acta

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“…ATB studies of the bombardment of polymer materials have emerged during the last decade. Thus, an extended version of the AIREBO potential including oxygen interactions has been used by Su et al158 to model the bombardment of poly(methyl methacrylate) by deposition of energy‐rich argon species.…”

Section: Rmd Methods Based On Reactive Empirical Force Fieldsmentioning

confidence: 99%

Classical Reactive Molecular Dynamics Implementations: State of the Art

2012

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Reactive molecular dynamics (RMD) implementations equipped with force field approaches to simulate both the time evolution as well as chemical reactions of a broad class of materials are reviewed herein. We subdivide the RMD approaches developed during the last decade as well as older ones already reviewed in 1995 by Srivastava and Garrison and in 2000 by Brenner into two classes. The methods in the first RMD class rely on the use of a reaction cutoff distance and employ a sudden transition from the educts to the products. Due to their simplicity these methods are well suited to generate equilibrated atomistic or material‐specific coarse‐grained polymer structures. In connection with generic models they offer useful qualitative insight into polymerization reactions. The methods in the second RMD class are based on empirical reactive force fields and implement a smooth and continuous transition from the educts to the products. In this RMD class, the reactive potentials are based on many‐body or bond‐order force fields as well as on empirical standard force fields, such as CHARMM, AMBER or MM3 that are modified to become reactive. The aim with the more sophisticated implementations of the second RMD class is the investigation of the reaction kinetics and mechanisms as well as the evaluation of transition state geometries. Pure or hybrid ab initio, density functional, semi‐empirical, molecular mechanics, and Monte Carlo methods for which no time evolution of the chemical systems is achieved are excluded from the present review. So are molecular dynamics techniques coupled with quantum chemical methods for the treatment of the reactive regions, such as Car–Parinello molecular dynamics.

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Modification of poly(methyl methacrylate) by keV Ar deposition

Cited by 9 publications

References 41 publications

Hyperthermal Atomic Oxygen and Argon Modification of Polymer Surfaces Investigated by Molecular Dynamics Simulations

Hyperthermal Atomic Oxygen and Argon Modification of Polymer Surfaces Investigated by Molecular Dynamics Simulations

Effects of the temperature and beam parameters on depth profiles in X-ray photoelectron spectrometry and secondary ion mass spectrometry under C60+–Ar+ cosputtering

Classical Reactive Molecular Dynamics Implementations: State of the Art

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