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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Hydrogen-bond network in an equimolar acetic acid-water mixture as studied by neutron scattering and density

Sahbi Trabelsi¹, Mouadh Tlili¹, Férid Hammami¹

¹Laboratoire Physico-Chimie des Matériaux, Département de Physique, Faculté des Sciences de Monastir, Université de Monastir, 5000 Monastir, Tunisia.

The Journal of Chemical Physics

|December 12, 2023

Abstract:

The present study explores the hydrogen-bond network in an equimolar mixture of acetic acid and water (AA-W). The investigation was conducted using a combination of neutron scattering and Density Functional Theory (DFT). New neutron scattering data at large scattering wave vectors were analyzed to determine the total structure factor SM(q) and the molecular form factor F1(q) of the system. DFT calculations using the 6-311++G(d, p) basis set were performed to optimize the monomers and various AA-W H-bonded clusters, including one acetic acid (AA) molecule connected to one, two, and three water molecules. Consequently, three dimers, three trimers, and one tetramer have been considered in order to describe the local order in the mixture. In addition, this study focused on the H-bond interactions in the most probable clusters in the solution, using the natural bond orbital and the atoms in molecules analyses. Our analysis particularly shows that stronger H-bond interactions occur in the ring structures.

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