Structure of the Hydrogen-Bond Network in Binary Mixtures of Formamide and Methanol


ÖZKANLAR A.

Journal of Solution Chemistry, vol.50, pp.257-276, 2021 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 50
  • Publication Date: 2021
  • Doi Number: 10.1007/s10953-021-01058-7
  • Journal Name: Journal of Solution Chemistry
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, Metadex, Civil Engineering Abstracts
  • Page Numbers: pp.257-276
  • Keywords: Formamide, Methanol, Hydrogen-bond network, Molecular dynamics
  • Erciyes University Affiliated: Yes

Abstract

© 2021, The Author(s), under exclusive licence to Springer Science+Business Media, LLC part of Springer Nature.Molecular dynamics simulations in conjunction with a number of network analysis techniques have been carried out to explore the structure of the hydrogen-bond (H-bond) network in mixtures of formamide (FA) and methanol (MeOH) across the entire composition range. Radial distribution functions and pair energy distributions have been utilized for a general insight into the localized interactions. A comprehensive understanding of the structural properties of the H-bond networks including FA…FA, MeOH…MeOH, and FA…MeOH H-bonding interactions has been obtained collectively from the distribution of H-bonds, extended neighborhood analysis, and the geodesic distance distribution. These analyses indicate that formamide molecules prefer formamide molecules not only as immediate hydrogen-bonded neighbors but also as neighbors in their extended neighborhood that spans the neighbors of the immediate neighbors. Methanol molecules are found not to show a strong preference for either of the molecule types. The network analyses utilized in this study reveal that the population and the topological length of chain-like H-bond pathways formed by FA molecules increase with the addition of small amounts of methanol until the mole fractions of each species are equal.