Development of a ReaxFF potential for carbon condensed phases and its application to the thermal fragmentation of a large fullerene

Journal of Physical Chemistry A

Volumn 119, Issue 4, 2015, Pages 571-580

  Goverapet Srinivasan, Sriram ^a   Van Duin, Adri C T ^a   Ganesh, P ^b  

^a The Pennsylvania State University   (United States)

^b OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; CARBON; COMPUTATION THEORY; CRACKING (CHEMICAL); DECAY (ORGANIC); DENSITY FUNCTIONAL THEORY; DIAMONDS; EQUATIONS OF STATE; EXPONENTIAL FUNCTIONS; GRAPHITE; ROCKET NOZZLES; ROCKETS;

ARRHENIUS-TYPE EQUATION; ATMOSPHERIC RE-ENTRY; ATOMIZATION ENERGIES; HIGH TEMPERATURE EROSION; REACTIVE POTENTIALS; SPACECRAFT MATERIALS; STONE-WALES TRANSFORMATION; THERMAL FRAGMENTATION;

FULLERENES;

EID: 84921907699     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp510274e     Document Type: Article

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