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Title: Data from: Bulk Contributions Modulate the Sum-Frequency Generation Spectra of Interfacial Water on Model Sea-Spray Aerosols
Creator: Paesani, Francesco
Reddy, Sandeep K
Date Created and/or Issued: Time period of data collection: 2016-11-01 to 2017-04-01, Time period of data analysis: 2017-04-01 to 2017-10-01
Contributing Institution: UC San Diego, Research Data Curation Program
Collection: Center for Aerosol Impacts on Chemistry of the Environment (CAICE)
Rights Information: Under copyright
Constraint(s) on Use: This work is protected by the U.S. Copyright Law (Title 17, U.S.C.). Use of this work beyond that allowed by "fair use" or any license applied to this work requires written permission of the copyright holder(s). Responsibility for obtaining permissions and any use and distribution of this work rests exclusively with the user and not the UC San Diego Library. Inquiries can be made to the UC San Diego Library program having custody of the work.
Use: This work is available from the UC San Diego Library. This digital copy of the work is intended to support research, teaching, and private study.
Rights Holder and Contact: UC Regents
Description: 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.
Research Data Curation Program, UC San Diego, La Jolla, 92093-0175 (https://lib.ucsd.edu/rdcp)
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
Type: dataset
Identifier: ark:/20775/bb7068432t
Language: English
Subject: Molecular dynamics
Computational chemistry
Bulk contributions
Sum-frequency generation spectroscopy (SFGS)
Sea spray aerosol (SSA)

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