Hydrogen bonded network properties in liquid formamide

I. Bakó, T. Megyes, Szabolcs Bálint, Viorel Chihaia, Marie Claire Bellissent-Funel, Hartmut Krienke, Andreas Kopf, Soong Hyuck Suh

Research output: Contribution to journalArticle

38 Citations (Scopus)

Abstract

Molecular dynamics simulations have been performed for liquid formamide using two different types of potential model (OPLS, Cordeiro). The structural results obtained from simulation were compared to experimental (x-ray and neutron diffraction measurements) outcomes. A generally good agreement for both models examined has been found, but in the hydrogen bonded region (2.9 Å) the Cordeiro model shows a slightly better fit. Besides the evaluation of partial radial distribution functions, orientational correlation functions and energy distribution functions, describing the hydrogen bonded structure, have been calculated based on the statistical analysis of configurations, resulting into a new insight in the clustering properties and topology of hydrogen bonded network. It has been shown that in liquid formamide exists a continuous hydrogen bonded network and from the analysis of the distribution of small rings revealed the ring size distribution in liquid formamide. Our study resulted that the ring size distribution of the hydrogen bonded liquid formamide shows a broad distribution with a maximum around 11. It has been found that the topology in formamide is significantly different than in water.

Original languageEnglish
Article number014506
JournalThe Journal of Chemical Physics
Volume132
Issue number1
DOIs
Publication statusPublished - 2010

Fingerprint

Hydrogen
Liquids
hydrogen
liquids
Distribution functions
rings
topology
distribution functions
Topology
Neutron Diffraction
Molecular Dynamics Simulation
Neutron diffraction
radial distribution
statistical analysis
Cluster Analysis
neutron diffraction
Molecular dynamics
Statistical methods
energy distribution
x ray diffraction

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry
  • Medicine(all)

Cite this

Bakó, I., Megyes, T., Bálint, S., Chihaia, V., Bellissent-Funel, M. C., Krienke, H., ... Suh, S. H. (2010). Hydrogen bonded network properties in liquid formamide. The Journal of Chemical Physics, 132(1), [014506]. https://doi.org/10.1063/1.3268626

Hydrogen bonded network properties in liquid formamide. / Bakó, I.; Megyes, T.; Bálint, Szabolcs; Chihaia, Viorel; Bellissent-Funel, Marie Claire; Krienke, Hartmut; Kopf, Andreas; Suh, Soong Hyuck.

In: The Journal of Chemical Physics, Vol. 132, No. 1, 014506, 2010.

Research output: Contribution to journalArticle

Bakó, I, Megyes, T, Bálint, S, Chihaia, V, Bellissent-Funel, MC, Krienke, H, Kopf, A & Suh, SH 2010, 'Hydrogen bonded network properties in liquid formamide', The Journal of Chemical Physics, vol. 132, no. 1, 014506. https://doi.org/10.1063/1.3268626
Bakó, I. ; Megyes, T. ; Bálint, Szabolcs ; Chihaia, Viorel ; Bellissent-Funel, Marie Claire ; Krienke, Hartmut ; Kopf, Andreas ; Suh, Soong Hyuck. / Hydrogen bonded network properties in liquid formamide. In: The Journal of Chemical Physics. 2010 ; Vol. 132, No. 1.
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