Regensburg 2025 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 4: Solid-Liquid Interfaces: Structure

O 4.1: Vortrag

Montag, 17. März 2025, 10:30–10:45, H4

The Impact of the Gold Interface on the Structure and Properties of Aqueous Sodium Citrate Solution — •Elspeth Smith and Marialore Sulpizi — Ruhr-Universität Bochum, Bochum, Germany

Gold nanoparticles (AuNPs) are used widely, with many commercial applications due to their being well suited for catalysis. Owing to the method of production/stabilisation, AuNPs are often suspended in a solution of aqueous sodium citrate, a system with complicated interplays which we seek to elucidate in this work.

Through the use of a previously developed polarisable gold model we have performed all atom classical molecular dynamics simulations of a variety of systems and concentrations of sodium citrate solution, employing the SPC/E water model and a CHARMM based citrate model, with and without a gold interface. In order to better understand the dual effect of both the gold interface and sodium citrate on the water's structure, we employ a number of widely used order parameters for water. As the structure of water in close proximity to AuNPs is difficult to observe experimentally and has possibly large applications for their use in catalysis, we hope to obtain a better understanding of this elusive phenomenon.

Keywords: Solvation Science; Gold Nanoparticle; charmm; Water structure; Water order