Transport properties of acetone aqueous solutions: molecular dynamics simulation and NMR studies |
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Authors: | Wanchun Liang Haoran Li Yi Lei Shijun Han |
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Affiliation: | Department of Chemistry, Zhejiang University, Zheda Road, Hangzhou 310027, People's Republic of China |
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Abstract: | Two quantities ηrel and are applied to study the nonideal acetone–water association mixture. An all-atom acetone model and a TIP5P water model have been adopted for molecular dynamics simulation. We study the transport properties of the system comparing the 's of strong hydrogen bond and weak contact based on transport properties, MD simulations together with NMR experimental data and find good agreement of concentration dependence, which exhibits the cooperation effect. |
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Keywords: | Transport property All-atom MD simulations NMR Structure Interaction |
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