Abstract
In this chapter, we present an overview of the recent progress of molecular simulations that provide a molecular-level understanding of the properties and processes at gas–liquid interfaces. We first discuss the choices of force fields and simulation methodologies used in these simulations. Next, the analysis of neat gas–liquid interfaces is addressed. The results of various properties, including surface tension, surface potential, diffusion, reorientational dynamics, molecular structures, and orientation, are summarized. We then move on to the adsorption and mass transport of solutes across gas–liquid interfaces, covering the topics of surface propensity, chemical reactivity, and free energy of transport of solutes. Lastly, the outlook and challenges for the future are briefly discussed.
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