Journal
CURRENT OPINION IN CHEMICAL ENGINEERING
Volume 23, Issue -, Pages 130-137Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.coche.2019.03.012
Keywords
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Funding
- National Science Foundation [CBET 1511437, CBET 1652646, UPENN MRSEC DMR 1720530]
- Alfred P. Sloan Research Foundation [FG-2017-9406]
- American Chemical Society's Petroleum Research Fund [56192-DNI6]
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The contact angle between a solid surface and the interface between two coexisting fluids, which characterizes the relative preference of the surface for one fluid over another, plays an important role in many areas of science and technology. In recent years, significant progress has been made in both our understanding of contact angles estimated using molecular simulations, and our ability to perform such estimation with greater accuracy and efficiency. In this review, we highlight recent advances in these areas with a focus on two simulation approaches, which employ droplet geometries and free energies, respectively, for estimating contact angles.
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