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Citation: SHEN Qiu-Chan, LIANG Wan-Chun, HU Xing-Bang, LI Hao-Ran. Molecular Dynamics Simulation for Formamide Aqueous Solution[J]. Acta Physico-Chimica Sinica, ;2008, 24(07): 1169-1174. doi: 10.3866/PKU.WHXB20080709 shu

Molecular Dynamics Simulation for Formamide Aqueous Solution

1.
Department of Chemistry, Zhejiang University, Hangzhou 310027, P. R. China

Received Date: 19 February 2008
Available Online: 26 May 2008

In order to know more about the microcosmic structure of the important biochemical model molecule formamide (FM) in aqueous solution, the Optimized Potentials for Liquid Simulations-All Atom(OPLSAA) model were used in the molecular dynamics (MD) simulation for the aqueous solution of FMin the whole concentration range. The radial distribution functions of the solutions were obtained. The interaction between water molecule and FMmolecule was analyzed and calculated. It was found that there was a weak interaction (C—H…O) between the C—H beside the carbonyl of FM and water. The weak interaction could not be ignored, which was suggested to be significant in preventing the tautomerization of FM, especially when the concentration of FM increased in the aqueous solution of FM. By doing the calculation in the whole concentration range of the aqueous solution of FM, it was found that FM could strengthen the local structure of water in water-rich region. As the concentration increased, the association of water itself would be replaced by cross-association between water and FM gradually. In the FM-rich region, it was mainly the linear association of FMitself.
- MD simulation; Hydrogen bond; Radial distribution functions; Formamide
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