Reactive molecular dynamics simulation on the disintegration of Kapton, POSS polyimide, amorphous silica, and teflon during atomic oxygen impact using the reaxff reactive force-field method

Journal of Physical Chemistry A

Volumn 118, Issue 15, 2014, Pages 2780-2787

  Rahnamoun, A ^a   Van Duin, A C T ^a  

^a The Pennsylvania State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMORPHOUS SILICON; CADMIUM SULFIDE SOLAR CELLS; COMPUTATIONAL CHEMISTRY; MOLECULAR DYNAMICS; ORBITS; OXYGEN; POLYIMIDES; POLYTETRAFLUOROETHYLENES; REACTION KINETICS; SILICA; SILICON; SILICON OXIDES; SPACECRAFT; SURFACE CHEMISTRY;

CHEMICAL EVALUATION; DEGRADATION OF THE MATERIAL; LOW EARTH ORBIT(LEO); MATERIAL OPTIMIZATION; MOLECULAR DYNAMICS SIMULATIONS; POLYHEDRAL OLIGOMERIC SILSESQUIOXANES; REACTIVE MOLECULAR DYNAMICS; SPACECRAFT SURFACES;

AMORPHOUS MATERIALS;

EID: 84899001703     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp4121029     Document Type: Article

References (16)

1. 2 from Oxidized Polyethylene and Graphite Surfaces by Hyperthermal Atom-Surface Collisions High Perform. Polym. 2001, 13, 467-481
2. Banks, B. A. The Use of Fluoropolymers in Space Applications; John Wiley & Sons: New York, 1997.
3. Bowles, D. E.; Tenney, D. R. Composite Tubes for the Space Station Truss Structure Natl. SAMPE Tech. Conf. 1986, 18, 414-428
4. Visentine, J. T. Atomic Oxygen Effects Measurements for Shuttle Missions STS-8 and 41-G; NASA Technical Memorandum 100459; National Aeronautics and Space Administration (NASA): Houston, TX; 1988, Vol. 1.
5. Koontz, S. Vacuum Ultraviolet Radiation/Atomic Oxygen Synergism in Materials Reactivity J. Spacecr. Rockets 1990, 27, 346-348
6. Bedingfield, K. L.; Leach, R. D.;; Alexander, M. B. Spacecraft System Failures and Anomalies Attributed to the Natural Space Environment; NASA Reference Publication 1390; National Aeronautics and Space Administration: Huntsville, AL, 1996.
7. Tribble, A. C. The Space Environment: Implementation for Spacecraft Design; Princeton University Press: Princeton, NJ, 2003
8. Chenoweth, K.; van Duin, A. C. T.; Goddard, W. A. A ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation J. Phys. Chem. A 2008, 112, 1040-1053
9. Nielson, K. D. Development of the ReaxFF Reactive Force Field for Describing Transition Metal Catalyzed Reactions, with Application to the Initial Stages of the Catalytic Formation of Carbon Nanotubes J. Phys. Chem. A 2005, 109 (3) 493-499
10. Strachan, A. Shock Waves in High-Energy Materials: The Initial Chemical Events in Nitramine RDX Phys. Rev. Lett. 2003, 91 (9) 098301
11. Buehler, M. J.; van Duin, A. C. T.; Goddard, W. A. Multiparadigm Modeling of Dynamical Crack Propagation in Silicon Using a Reactive Force Field Phys. Rev. Lett. 2006, 96 (9) 095505
12. Ojwang, J. G. O. Modeling the Sorption Dynamics of NaH Using a Reactive Force Field J. Chem. Phys. 2008, 128 (16) 164714
13. Strachan, A. Thermal Decomposition of RDX from Reactive Molecular Dynamics J. Chem. Phys. 2005, 122 (5) 054502
14. van Duin, A. C. T. ReaxFF: A Reactive Force Field for Hydrocarbons J. Phys. Chem. A 2001, 105 (41) 9396-9409
15. van Duin, A. C. Atomistic-Scale Simulations of the Initial Chemical Events in the Thermal Initiation of Triacetonetriperoxide J. Am. Chem. Soc. 2005, 127, 11053-11062
16. de Groh, K. K. MISSE 2 PEACE Polymers Atomic Oxygen Erosion Experiment on the International Space Station High Perform. Polym. 2008, 20, 388-409