Local Order of Liquid Propionic Acid As Studied by Original Neutron Scattering, DFT Calculations and Molecular Dynamics Simulations

Mouadh Tlili,Hafedh Abdelmoulahi,Sahbi Trabelsi,Salah Nasr,Miguel A. Gonzalez,Marie-Claire Bellissent-Funel,Jacques Darpentigny

JOURNAL OF MOLECULAR STRUCTURE（2023）

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摘要

•Structural investigations were performed on liquid propionic acid by neutron scattering and DFT calculations.•NBO and AIM analyses have been carried out to get insight on the nature of H-bonds in the more probable clusters.•MD simulations results with OPLS-AA potential model describe the intermolecular interactions at short, medium, and large distances.

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关键词

H-bond,Neutron scattering,DFT computations,AIM,NBO,MD simulations

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