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Methylguanidinium at the Air/Water Interface: A Simulation Study with the Drude Polarizable Force Field

preprint
submitted on 18.09.2020 and posted on 18.09.2020 by Jian Zhu, Jing Huang
Methylguanidinium is an important molecular ion which also serves as the model compound for arginine side chain. We studied the structure and dynamics of methylguanidium ion at the air/water interface by molecular dynamics simulations employing the Drude polarizable force field. We found out that methylguanidinium accumulate on the interface with a majority adopting tilted conformations. We also demonstrated that methylguanidinium and guanidinium ions have different preference towards the air/water interface. Our results illustrate the importance to explicitly include the electronic polarization effects in modeling interfacial properties.

Funding

National Natural Science Foundation of China 21803057

Zhejiang Provincial Natural Science Foundation of China LR19B030001

History

Email Address of Submitting Author

huangjing@westlake.edu.cn

Institution

Westlake University

Country

China

ORCID For Submitting Author

0000-0001-9639-2907

Declaration of Conflict of Interest

no conflict of interest.

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