Energy- and Angle-Resolved Scattering of Ne from Dodecane Liquid Surfaces: Theory Corroborating Experiment,The Journal of Physical Chemistry Letters

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Energy- and Angle-Resolved Scattering of Ne from Dodecane Liquid Surfaces: Theory Corroborating Experiment
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2024-05-24 , DOI: 10.1021/acs.jpclett.4c00994
Junhong Li ₁ , Hua Guo ₂ , Jun Li ₁

Affiliation

Motivated by recent experimental work by the Neumark group, we present here an all-atom molecular dynamics study of Ne scattering from a dodecane liquid surface with the objective of elucidating the fundamental aspects of gas–liquid dynamics. Using a fine-tuned force field, the GPU-accelerated simulations reproduced semiquantitatively the energy- and angle-resolved experimental results. The branching ratio between the impulsive scattering (IS) and thermal desorption (TD) channels exhibits a clear correlation with the incidence energy (E_i) and angle. Ne atoms with lower E_i values are more likely to be trapped, yielding an increased TD ratio. For a given E_i, a large incidence angle led to a higher IS ratio. The energy transfer between Ne atoms and liquid dodecane was found to be more sensitive to the deflection angle than to the incidence or reflection angle. With an increasing deflection angle, the fractional energy loss increases, suggesting that more kinetic energy is transferred to the liquid.

中文翻译：

十二烷液体表面的氖能量和角度分辨散射：理论验证实验

受 Neumark 小组最近实验工作的推动，我们在此提出了十二烷液体表面氖散射的全原子分子动力学研究，目的是阐明气液动力学的基本方面。使用微调的力场，GPU 加速模拟半定量地再现了能量和角度解析的实验结果。脉冲散射（IS）和热解吸（TD）通道之间的分支比与入射能量（ E _i ）和角度表现出明显的相关性。 E _i值较低的 Ne 原子更有可能被捕获，从而增加 TD 比。对于给定的E _i ，大的入射角导致更高的 IS 比。发现氖原子和液体十二烷之间的能量传递对偏转角比对入射角或反射角更敏感。随着偏转角的增加，能量损失分数增加，表明更多的动能转移到液体。

更新日期：2024-05-24

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