Energy- and Angle-Resolved Scattering of Ne from Dodecane Liquid Surfaces: Theory Corroborating Experiment

Abstract

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.