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Water Structure at the Interface of Alcohol Monolayers as Predicted by Computational Vibrational Sum-Frequency Generation Spectroscopy

preprint
submitted on 21.10.2018 and posted on 22.10.2018 by Daniel R. Moberg, Qin Li, Sandeep K. Reddy, Francesco Paesani

In this study, we investigate the structure of water at the interface of three long-chain alcohol monolayers differing in alkyl chain length through molecular dynamics simulations combined with modeling of vibrational sum-frequency generation (vSFG) spectra. The effects of alkyl chain parity on interfacial water is examined through extensive analysis of structural properties, hydrogen bonding motifs, and spectral features. Besides providing molecular-level insights into the structure of interfacial water, this study also demonstrates that, by enabling direct comparisons with experimental vSFG spectra, computational spectroscopy may be used to test and validate force fields commonly used in biomolecular simulations. The results presented here can thus serve as benchmarks for both further investigations to characterize ice nucleation induced by alcohol monolayers and refinement of popular biomolecular force fields.

Funding

National Science Foundation

History

Email Address of Submitting Author

fpaesani@ucsd.edu

Institution

University of California, San Diego

Country

United States

ORCID For Submitting Author

0000-0002-4451-1203

Declaration of Conflict of Interest

No conflict of interest

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