Research

Projects

Molecular Simulations of Ion Pairing in Aqueous Solutions

Associated publications & presentations

Musiał, M., Riccardi, D., Suiter, C. L., Sontarp, E. J., Miller, S. L., Lirette, R. L., Rehmeier, K. C., Mahata, A., Muzny, C. D., Stelson, A. C., Schwarz, K. A., & Widegren, J. A. (2024). NMR Spectroscopy and Multiscale Modeling Shed Light on Ion-Solvent Interactions and Ion Pairing in Aqueous NaF Solutions. The Journal of Physical Chemistry B.

Sontarp, E. J., Neumann, J., Fenter, P., Lee, S. S., & Bourg, I. C. Molecular Dynamics Simulations of the Electrical Double Layer Formed by Concentrated Alkali Bromide Solutions at the Muscovite-Water Interface. Poster Presentation at 2024 Water and Aqueous Solutions Gordon Research Conference. Holderness, NH. July 24-25, 2024.

Partitioning of Organic Contaminants at the Water-Air Interface

Associated publications & presentations

Lemay, A. C.*, Sontarp, E. J.*, Martinez, D., Maruri, P., Mohammed, R., Neapole, R., Wiese, M., Willemsen, J. A., & Bourg, I. C. (2023). Molecular Dynamics Simulation Prediction of the Partitioning Constants (K_H, K_iw, K_ia) of 82 Legacy and Emerging Organic Contaminants at the Water–Air Interface. Environmental Science & Technology, 57(15), 6296-6308. * Co-first authors

Lemay, A.*, Sontarp, E.*, Willemsen, J., & Bourg, I. Molecular Dynamics Simulations of Organic Contaminants at the Water-Air Interface. Oral Presentation at American Chemical Society Spring Meeting. San Diego, CA. March 22, 2022. * Co-presenters

Impact of Climate on Natural Organic Matter Composition

Associated publications & presentations

Duan, J., Sontarp, E. J., & Myneni, S. C. B. (2024). Detecting Structural Environments of Carboxyl Groups in Dissolved Natural Organic Molecules. ACS ES&T Water, 4(2), 555-563.