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Citation: ZHANG Rong, TAN Zai-You, ZHENG Dun-Sheng, LUO San-Lai, LI Hao-Ran. Molecular Dynamics Simulations on the Special System of TFE Aqueous Solution[J]. Acta Physico-Chimica Sinica, ;2008, 24(03): 428-432. doi: 10.3866/PKU.WHXB20080313 shu

Molecular Dynamics Simulations on the Special System of TFE Aqueous Solution

1.
Laboratory of Physical Chemistry, College of Pharmacy, Guangdong Pharmaceutical University, Guangzhou 510006, P. R. China; Department of Chemistry, Zhejiang University, Hangzhou 310027, P. R. China

Received Date: 10 September 2007
Available Online: 22 January 2008

2,2,2-trifluoroethanol (TFE) aqueous solution is a special associate system. Molecular dynamics (MD) simulations combined with the chemical shifts in NMR were used to investigate the hydrogen-bond network in TFE-water system. The strong hydrogen bonds and weak C—H…O contacts were found existing in the TFE-water mixtures from the information of radial distribution function (RDF). And the TFE-water mixtures could be divided into three different regions from the analysis of the hydrogen-bonding network. In the water rich region, water molecules prefer to form the hydrogen bonds with themselves and establish the stable clusters. With the concentration of TFE increasing, the stable structure of water molecules was broken down. In the TFE rich region, the self-associated clusters of TFE were dominant. In addition, the chemical shifts were adopted to study the interactions in the mixtures. The varieties of the average hydrogen bond numbers fromMD simulations and the chemical shifts in NMR showed od agreement.
- TFE-water system; MD simulation; Chemical shifts in NMR; Hydrogen-bonding network
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