Insights into hydrogen bond dynamics at the interface of the charged monolayer-protected Au nanoparticle from molecular dynamics simulation

The Journal of Chemical Physics
Yunzhi LiXiangshu Chen

Abstract

The structure and dynamics properties of water molecules at the interface of the charged monolayer-protected Au nanoparticle (MPAN) have been investigated in detail by using classical molecular dynamics simulation. The simulation results demonstrated clearly that a well-defined hydration layer is formed at the interface of MPAN and a stable "ion wall" consisting of terminal NH3 (+) groups and Cl(-) counterions exists at the outmost region of self-assembled monolayer (SAM) where the translational and rotational motions of water molecules slow considerably down compared to those in the bulk owing to the presence of SAM and ion wall. Furthermore, we found that the translational motions of interfacial water molecules display a subdiffusive behavior while their rotational motions exhibit a nonexponential feature. The unique behavior of interfacial water molecules around the MPAN can be attributed to the interfacial hydrogen bond (HB) dynamics. By comparison, the lifetime of NH3 (+)-Cl(-) HBs was found to be the longest, favoring the stability of ion wall. Meanwhile, the lifetime of H2O-H2O HBs shows an obvious increase when the water molecules approach the Au core, suggesting the enhanced H2O-H2O HBs around the charged MPAN, which i...Continue Reading

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Citations

Aug 12, 2014·Biochimica Et Biophysica Acta·Elena HeikkiläJaakko Akola
Jun 18, 2021·Beilstein Journal of Nanotechnology·Paulina FilipczakMarcin Kozanecki
Mar 24, 2020·Langmuir : the ACS Journal of Surfaces and Colloids·Guobing ZhouLiangliang Huang

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Methods Mentioned

BETA
electron
x-ray diffraction
neutron scattering

Software Mentioned

MPAN
GAUSSIAN

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