Molecular Dynamics Simulation of the Interaction of Carbon Dot Models with Transition Metal Nitrates in water
K. A.Kozhushnyi, A.M.Vervald, T.A.Dolenko1;
1Lomonosov Moscow State University, Moscow, Russia
Abstract
Carbon dots (CDs) are promising nanomaterials for the development of optical nanosensors for determining transition metal ions content in water due to the presence of various oxygen- and nitrogen-containing functional groups on their surface. However, the molecular mechanisms governing the selective interaction of CDs with metal ions remain insufficiently understood. Molecular dynamics (MD) simulations provide an effective approach for investigating these interactions at the atomic level.
In this study, based on experimental IR spectroscopy data, molecular models of three types of carbon dots were constructed, the structures of which differed in the composition and distribution of oxygen- and nitrogen-containing surface functional groups, allowing the influence of surface chemistry on ion binding to be evaluated.
MD simulations were performed in explicit water using the GROMACS software package. Three CDs solutions with binary systems of nitrate salts were considered: Ni(NO3)2–Zn(NO3)2, Ni(NO3)2–Co(NO3)2 and Zn(NO3)2–Co(NO3)2. Structural stability of the systems was confirmed during equilibration, after which the interactions between the carbon dots types and metal ions were analyzed.
The simulations made it possible to compare the interactions of different transition metal ions with carbon dot surfaces, identify preferential coordination sites, and evaluate the effect of the surface functional-group composition on the formation of metal–CD complexes. The obtained results provide molecular-level insight into the mechanisms responsible for metal-ion recognition by carbon dots and may be useful for the rational design of fluorescent nanosensors with improved selectivity.
This research was supported by the Russian Science Foundation, project № 22-12-00138-P,
https://rscf.ru/project/22-12-00138/.
Speaker
Kirill Kozhushnyi
Lomonosov Moscow State University, Faculty of Physics, Moscow, Russia
Russian Federation
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