Pyrolysis mechanism of HFO-1234yf/iso-butane mixture: ReaxFF reactive molecular dynamic simulation study
Computational and Theoretical Chemistry（2023）
Abstract
•The pyrolysis mechanism of HFO/HC mixture is first investigated.•Initial pyrolysis pathways of HFO-1234yf and iso-butane are analyzed.•HF can be used as an indicator for the pyrolysis of HFO-1234yf/iso-butane mixture.•Thermal stability of HFO-1234yf is improved by iso-butane.•Thermal stability of HFO-1234yf/iso-butane mixture is better than HFO-1234yf.
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Key words
HFO-1234yf,Iso-butane,Organic Rankine Cycle,Pyrolysis,Thermal stability
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