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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… Click to show full 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...
Keywords:
linear alkane;
exploring chemical;
alkane pyrolysis;
chemical space;
space linear;
pyrolysis via
Journal Title: Energy & Fuels
Year Published: 2020
Link to full text (if available)
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Journal Title: Energy & Fuels
Year Published: 2020
Link to full text (if available)
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recommendations!