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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Intermolecular associations in an equimolar formamide-water solution based on neutron scattering and DFT calculations
Hafedh Abdelmoulahi1, Houcine Ghalla2, Salah Nasr1
1Laboratoire Physico-Chimie des Matériaux, Département de physique, Faculté des sciences de Monastir, 5000 Monastir, Tunisia.
Abstract:
In the present work, we have investigated the intermolecular associations of formamide with water in an equimolar formamide-water solution (FA-Water) by means of neutron scattering in combination with density functional theory calculations. The neutron scattering data were analyzed to deduce the structure factor SM(q) and the intermolecular pair correlation function gL(r). By considering different hydrogen bonded FA-Water associations, it has been shown that some of them describe well the local order in the solution. Natural bond orbital and atoms in molecules analyses have been performed to give more insight into the properties of hydrogen bonds involved in the more probable models.
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