Combined Machine Learning and Atomistic Simulations Reveal Multi-State Hydration in Cationic Brushes in the Presence of Halide Counterions

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https://doi.org/10.1039/d5cp02528a

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Date

2025

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Advisor

Citation

Ishraaq, R., & Das, S. (2025). Combined machine learning and atomistic simulations reveal Multi-State hydration in cationic brushes in the presence of halide counterions. Physical Chemistry Chemical Physics, 27(43), 22901�22905. https://doi.org/10.1039/d5cp02528a

DRUM DOI

https://doi.org/10.13016/mei2-m38o

Abstract

In this communication, we employ a combination of all-atom molecular dynamics simulations and machine learning to establish the effect of different halide screening counterions (fluoride, chloride, bromide, and iodide ions)...

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URI (handle)

http://hdl.handle.net/1903/35757

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Attribution-NonCommercial 4.0 International
https://creativecommons.org/licenses/by-nc/4.0/

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Mechanical Engineering Research Works
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