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Modeling of effective interactions between ligand coated nanoparticles through symmetry functions

Chintha, D and Veesam, SK and Boattini, E and Filion, L and Punnathanam, SN (2021) Modeling of effective interactions between ligand coated nanoparticles through symmetry functions. In: Journal of Chemical Physics, 155 (24).

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Official URL: https://doi.org/10.1063/5.0072272


Ligand coated nanoparticles are complex objects consisting of a metallic or semiconductor core with organic ligands grafted on their surface. These organic ligands provide stability to a nanoparticle suspension. In solutions, the effective interactions between such nanoparticles are mediated through a complex interplay of interactions between the nanoparticle cores, the surrounding ligands, and the solvent molecules. While it is possible to compute these interactions using fully atomistic molecular simulations, such computations are too expensive for studying self-assembly of a large number of nanoparticles. The problem can be made tractable by removing the degrees of freedom associated with the ligand chains and solvent molecules and using the potentials of mean force (PMF) between nanoparticles. In general, the functional dependence of the PMF on the inter-particle distance is unknown and can be quite complex. In this article, we present a method to model the two-body and three-body PMF between ligand coated nanoparticles through a linear combination of symmetry functions. The method is quite general and can be extended to model interactions between different types of macromolecules. © 2021 Author(s).

Item Type: Journal Article
Publication: Journal of Chemical Physics
Publisher: American Institute of Physics Inc.
Additional Information: The copyright for this article belongs to American Institute of Physics Inc.
Keywords: Degrees of freedom (mechanics); Molecules; Nanoparticles; Self assembly, Atomistics; Coated nanoparticles; Complex objects; Effective interactions; Metallics; Nanoparticles suspension; Organic ligands; Potential of mean force; Solvent molecules; Symmetry functions, Ligands
Department/Centre: Division of Mechanical Sciences > Chemical Engineering
Date Deposited: 24 Jan 2022 06:11
Last Modified: 24 Jan 2022 06:11
URI: http://eprints.iisc.ac.in/id/eprint/71032

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