Data from: Bulk Contributions Modulate the Sum-Frequency Generation Spectra of Interfacial Water on Model Sea-Spray Aerosols
|Scope And Content|| |
The readme file (.txt) contains contact information for the authors and information on related computational resources.
|Scope And Content|| |
This package contains an explanatory readme file in each sub-folder, input files needed to run the simulations and the FORTRAN and C++ programs to calculate the sum-frequency generation spectrum, and the decomposition of vSFG spectrum in terms of hydrogen bonding. The details of computational
- Cite This Work
Reddy, Sandeep K.; Thiraux, Raphael; Wellen Rudd, Bethany A.; Lin, Lu; Adel, Tehseen; Joutsuka, Tatsuya; Geiger, Franz M.; Allen, Heather C.; Morita, Akihiro; Paesani, Francesco. (2018). Data from: Bulk Contributions Modulate the Sum-Frequency Generation Spectra of Interfacial Water on Model Sea-Spray Aerosols. In Center for Aerosol Impacts on Chemistry of the Environment (CAICE). UC San Diego Library Digital Collections. https://doi.org/10.6075/J08C9TFW
Publication abstract: Vibrational sum-frequency generation (vSFG) spectroscopy is used to determine the molecular structure of water at the interface of palmitic acid monolayers. Both measured and calculated spectra display specific features due to third-order contributions to the vSFG response which are associated with finite interfacial electric potentials. We demonstrate that theoretical modeling enables to separate the third-order contributions, thus allowing for a systematic analysis of the strictly surface-sensitive, second-order component of the vSFG response. This study provides fundamental, molecular-level insights into the interfacial structure of water in a neutral surfactant system with relevance to single layer bio-membranes and environmentally relevant sea-spray aerosols. Our results emphasize the key role that computer simulations can play in interpreting vSFG spectra and revealing microscopic details of water at complex interfaces, which can be difficult to extract from experiments due to the mixing of second-order, surface-sensitive and third-order, bulk-dependent contributions to the vSFG response.
- Creation Date
- Time period of data collection: 2016-11-01 to 2017-04-01, Time period of data analysis: 2017-04-01 to 2017-10-01
- Date Issued
- Principal Investigator
- Technical Details
1. LAMMPS: An open-source molecular dynamics package
2. DLPOLY_2.0: A open-source molecular dynamics package which is modified to include MB-pol water model. It can be downloaded for free using the below link,
3. SFG spectrum: It is calculated with in-house software which is provided along with the data (filename: dipole_polarizability.zip). Instructions on how to compile the code are also provided in the zipped file.
- Related Resources
- Reddy SK, Thiraux R, Rudd BAW, Lin L, Adel T, Joutsuka T, et al. Bulk Contributions Modulate the Sum-Frequency Generation Spectra of Interfacial Water on Model Sea-Spray Aerosols. ChemRxiv. Cambridge: Cambridge Open Engage. (2018). This content is a preprint and has not been peer-reviewed. https://doi.org/10.26434/chemrxiv.5743638.v1
- Sandeep K. Reddy, Raphael Thiraux, Bethany A. Wellen Rudd, Lu Lin, Tehseen Adel, Tatsuya Joutsuka, Franz M. Geiger, Heather C. Allen, Akihiro Morita, Francesco Paesani. (2018). Bulk Contributions Modulate the Sum-Frequency Generation Spectra of Water on Model Sea-Spray Aerosols. Chem, 4(7), 1629-1644. https://doi.org/10.1016/j.chempr.2018.04.007
- Dreischmeier, K., Ebert, M., Frank, F., Hoffmann, N., Kandler, K., Kiselev, A., Koop, T., Leisner, T., Möhler, O., Nillius, B., Peckhaus, A., Rose, D., Weinbruch, S., Wex, H., Boose, Y., DeMott, P. J., Hader, J. D., Hill, T. C. J., Kanji, Z. A., Kulkarni, G., Levin, E. J. T., McCluskey, C. S., Murakami, M., Murray, B. J., Niedermeier, D., Petters, M. D., O'Sullivan, D., Saito, A., Schill, G. P., Tajiri, T., Tolbert, M. A., Welti, A., Whale, T. F., Wright, T. P., and Yamashita, K.: A comprehensive laboratory study on the immersion freezing behavior of illite NX particles: a comparison of 17 ice nucleation measurement techniques, Atmos. Chem. Phys., 15, 2489-2518, 2015. https://doi.org/10.5194/acp-15-2489-2015
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