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Orientational Distribution of Free O–H Groups of Interfacial Water

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Structures and Dynamics of Interfacial Water

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Abstract

In this chapter, I will discuss the work about the orientational distribution of the free O–H groups of interfacial water by using combined molecular dynamics (MD) simulations and sum-frequency generation (SFG) experiments. The average angle of the free O–H groups, relative to the surface normal, is found to be ~63°, substantially larger than previous estimates of 30°–40°. This discrepancy can be traced to erroneously assumed Gaussian/stepwise orientational distributions of free O–H groups. Instead, MD simulation and SFG measurement reveal a broad and exponentially decaying orientational distribution. The broad orientational distribution indicates the presence of the free O–H group pointing down to the bulk. I ascribe the origin of such free O–H groups to the presence of capillary waves on the water surface.

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Authors and Affiliations

  1. International Center for Quantum Materials, School of Physics, Peking University, Beijing, China

    Fujie Tang

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Correspondence to Fujie Tang .

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Tang, F. (2019). Orientational Distribution of Free O–H Groups of Interfacial Water. In: Structures and Dynamics of Interfacial Water. Springer Theses. Springer, Singapore. https://doi.org/10.1007/978-981-13-8965-8_4

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