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composition-dependent dielectric properties of dmf-water mixtures by molecular dynamics simulationscomposition-dependent dmf-water混合物的介电性能的分子动力学模拟
Int. J. Mol. Sci. 2009, 10, 1590-1600; doi:10.3390/ijm OPEN ACCESS International Journal of Molecular Sciences ISSN 1422-0067 /journal/ijms Article Composition-Dependent Dielectric Properties of DMF-Water Mixtures by Molecular Dynamics Simulations Guo-Zhu Jia, Ka-Ma Huang *, Li-Jun Yang and Xiao-Qing Yang College of Electronics and Information Engineering, Sichuan University, Chengdu, 610064, P.R. China; E-Mails: jia1689500@126.com (G.-Z.J.); yyxxqq_mail@163.com (X.-Q.Y.); ljyang320@163.com (L.-J.Y.) * Author to whom correspondence should be addressed; E-Mail: yyxxqq_mail@163.com (K.-M.H.); Tel. +86-28 Fax: +86-28 Received: 2 March 2009; in revised form: 26 March 2009 / Accepted: 3 April 2009 / Published: 14 April 2009 Abstract: In this paper, we study the dielectric properties of water-N,N dimethylformamide (DMF) mixtures over the whole composition range using a molecular dynamics (MD) simulation. The static and microwave frequency-dependent dielectric properties of the mixtures are calculated from MD trajectories of at least 2 ns length and compared to those of available measurements. We find that the short-ranged structural correlation between neighboring water and DMF molecules strongly influences the static dielectric properties of mixtures. In terms of the dynamics, we report time correlation functions for the dipole densiti
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