Bako, Imre and Megyes, Tuende and Balint, Szabolcs and Chihaia, Viorel and Bellissent-Funel, Marie-Claire and Krienke, Hartmut and Kopf, Andreas and Suh, Soong-Hyuck (2010) Hydrogen bonded network properties in liquid formamide. JOURNAL OF CHEMICAL PHYSICS, 132 (1): 014506. ISSN 0021-9606,
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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 A degrees) 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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | X-RAY-DIFFRACTION; MOLECULAR-DYNAMICS SIMULATIONS; PAIR CORRELATION-FUNCTION; MONTE-CARLO-SIMULATION; DIELECTRIC-CONSTANTS; N-METHYLFORMAMIDE; WATER; N,N-DIMETHYLFORMAMIDE; PERCOLATION; DIMETHYLFORMAMIDE; hydrogen bonds; liquids; molecular dynamics method; neutron diffraction; organic compounds; statistical analysis; X-ray detection |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 10 Aug 2020 09:14 |
| Last Modified: | 10 Aug 2020 09:14 |
| URI: | https://pred.uni-regensburg.de/id/eprint/25319 |
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