Kinetics of adamantane disassociation via reactive molecular simulations and infrequent metadynamics

Adamantane and other diamondoid molecules have been proposed as precursor seeds for the controlled growth of nanodiamonds [1-3]. An important question for such applications is understanding how adamantane's disassociation depends on the temperature and pressure conditions. In this study, we investigate the kinetics of adamantane disassociation via reactive ReaxFF [4] molecular dynamics simulations and infrequent metadynamics [5]. We focus on the interplay between carbon-carbon and carbon-hydrogen bond breaking and how it depends on pressure and temperature.

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