Autori: Imre Bakó, Tünde Megyes, Szabolcs Bálint, Viorel Chihaia, Marie-Claire Bellissent-Funel, Hartmut Krienke, Andreas Kopf, and Soong-Hyuck Suh

Editorial: J. Chem. Phys. , 132, p.014506, 2010.

Rezumat:

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.

Cuvinte cheie: Molecular dynamics simulations, formamide

URL: http://jcp.aip.org/resource/1/jcpsa6/v132/i1/p014506_s1?isAuthorized=no