Exploring the Chemical Space of Linear Alkane Pyrolysis via Deep Potential GENerator
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DOI: 10.1021/acs.energyfuels.0c03211
Abstract: Reactive molecular dynamics (MD) simulation is a powerful tool to study the reaction mechanism of complex chemical systems. Central to the method is the potential energy surface (PES) that can desc... read more here.
Keywords: linear alkane; exploring chemical; alkane pyrolysis; chemical space ... See more keywords