The statistical molecular fragmentation model compared to experimental plasma induced hydrocarbon decays,Physical Chemistry Chemical Physics

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The statistical molecular fragmentation model compared to experimental plasma induced hydrocarbon decays
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020/03/20 , DOI: 10.1039/c9cp06958e
Pierre Désesquelles _{1,

2,

3,

4,

5} , Stéphane Pasquiers _{1,

2,

3,

4,

5} , Nicole Blin-Simiand _{1,

2,

3,

4,

5} , Lionel Magne _{1,

2,

3,

4,

5} , Nguyen-Thi Van-Oanh _{1,

2,

4,

5,

6} , Sébastien Thomas _{1,

2,

3,

4,

5} , Dominik Domin _{7,

8,

9,

10,

11}

Affiliation

We compare the predictions of our recently developed statistical molecular fragmentation (SMF) model with experimental results from plasma induced hydrocarbon decay. The SMF model is an exactly solvable statistical model, able to calculate the probabilities for all possible fragmentation channels as a function of the deposited excitation energy. The weights of the channels are calculated from the corresponding volume of the accessible phase space of the system, taking into account all relevant degeneracies, symmetries and density functions. An experiment designed to study the abatement of propene in N₂ using a photo-triggered discharge producing a homogeneous plasma at sub-atmospheric pressure was also performed. Using a 0D model that simulates the complex chemical kinetics in the plasma, it was possible to assess the percentages of the original parent hydrocarbon's fragmentation channels based on the detected species. These results were compared to those obtained from the SMF model. Previous plasma induced hydrocarbon fragmentation experiments for ethene, ethane and propane, were also compared to the predictions of the SMF model. For energies below that of metastable dinitrogen (i.e. below 6.17 eV and 8.4 eV), the SMF model and the experimental fragmentation channels coincide. This study allows one to draw conclusions both on the range of excitation energies transferred to the parent hydrocarbon molecules during plasma discharge and on the probability of the dynamical coupling of two H atoms from neighbouring carbon atoms to form H₂ molecules.

中文翻译：

统计分子碎片模型与实验等离子体诱导的烃衰变相比

我们将我们最近开发的统计分子裂解（SMF）模型的预测与血浆诱导的碳氢化合物衰变的实验结果进行比较。SMF模型是一个完全可解的统计模型，能够根据沉积的激发能来计算所有可能的碎片通道的概率。考虑到所有相关的简并性，对称性和密度函数，从系统可访问相空间的相应体积中计算出通道的权重。用于研究减少N ₂中丙烯的实验还使用光触发放电在低于大气压下产生均质等离子体。使用模拟血浆中复杂化学动力学的0D模型，可以根据检测到的物种评估原始母体烃裂解通道的百分比。将这些结果与从SMF模型获得的结果进行比较。还比较了先前对乙烯，乙烷和丙烷进行等离子体诱导的烃裂解实验，并将其与SMF模型的预测结果进行了比较。对于低于亚稳态二氮的能量（即低于6.17 eV和8.4 eV），SMF模型与实验碎片通道重合。这项研究使人们既可以得出结论，也可以得出等离子放电过程中转移到母体烃分子的激发能的范围，以及两个H原子与相邻碳原子动态偶联形成H ₂分子的可能性的结论。

更新日期：2020-04-08

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